(4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]pentanoic acid;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

C171H240N28O53 — CID 165079916

About (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]pentanoic acid;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

(4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]pentanoic acid;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 165079916) has the molecular formula C171H240N28O53 and a molecular weight of 3535.94 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]pentanoic acid;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]pentanoic acid;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 165079916
• Molecular Formula: C171H240N28O53
• Molecular Weight: 3535.94 g/mol
• Exact Mass: 3533.69
• IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]pentanoic acid;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)C(C)(C)C)c(CC[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1.CC(C)[C@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)C(C)(C)C)c(CCCCC(=O)O)c1.CC(C)[C@H](NC(=O)COCCOCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1.CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1.COC[C@@H]1C[C@H](N2C(=O)C=CC2=O)C(=O)N1CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1)C(C)C
• InChI: InChI=1S/C38H54N4O13.C35H49N7O10.C34H47N7O11.C33H48N6O10.C31H42N4O9/c1-20(2)29(41-26(43)10-8-7-9-17-42-27(44)15-16-28(42)45)35(50)39-21(3)34(49)40-24-13-11-23(19-54-37(53)38(4,5)6)22(18-24)12-14-25-30(46)31(47)32(48)33(55-25)36(51)52;1-20(2)29(40-26(43)17-41-23(19-51-6)16-25(32(41)48)42-27(44)13-14-28(42)45)31(47)39-24(8-7-15-37-34(36)50)30(46)38-22-11-9-21(10-12-22)18-52-33(49)35(3,4)5;1-19(2)28(40-30(48)23(12-15-27(45)46)38-24(42)17-41-25(43)13-14-26(41)44)31(49)39-22(7-6-16-36-33(35)51)29(47)37-21-10-8-20(9-11-21)18-52-32(50)34(3,4)5;1-21(2)28(38-25(40)20-48-18-17-47-16-15-39-26(41)12-13-27(39)42)30(44)37-24(7-6-14-35-32(34)46)29(43)36-23-10-8-22(9-11-23)19-49-31(45)33(3,4)5;1-18(2)27(34-23(36)16-35-24(37)13-14-25(35)38)29(42)32-19(3)28(41)33-22-12-11-21(17-44-30(43)31(4,5)6)20(15-22)9-7-8-10-26(39)40/h11,13,15-16,18,20-21,25,29-33,46-48H,7-10,12,14,17,19H2,1-6H3,(H,39,50)(H,40,49)(H,41,43)(H,51,52);9-14,20,23-25,29H,7-8,15-19H2,1-6H3,(H,38,46)(H,39,47)(H,40,43)(H3,36,37,50);8-11,13-14,19,22-23,28H,6-7,12,15-18H2,1-5H3,(H,37,47)(H,38,42)(H,39,49)(H,40,48)(H,45,46)(H3,35,36,51);8-13,21,24,28H,6-7,14-20H2,1-5H3,(H,36,43)(H,37,44)(H,38,40)(H3,34,35,46);11-15,18-19,27H,7-10,16-17H2,1-6H3,(H,32,42)(H,33,41)(H,34,36)(H,39,40)/t21-,25-,29-,30-,31+,32-,33-;23-,24-,25-,29-;22-,23-,28-;24-,28-;19-,27-/m00000/s1
• InChIKey: UYHXDUOPGPMTHD-FHDAKWANSA-N
• XLogP: 3.93
• TPSA: 1179.18 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 50
• Rotatable Bonds: 89
• Heavy Atoms: 252
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3535.94
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	50

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]pentanoic acid;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]pentanoic acid;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 165079916) is (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]pentanoic acid;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]pentanoic acid;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]pentanoic acid;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)C(C)(C)C)c(CC[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1.CC(C)[C@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)C(C)(C)C)c(CCCCC(=O)O)c1.CC(C)[C@H](NC(=O)COCCOCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1.CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1.COC[C@@H]1C[C@H](N2C(=O)C=CC2=O)C(=O)N1CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1)C(C)C.

What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]pentanoic acid;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is UYHXDUOPGPMTHD-FHDAKWANSA-N. The full InChI is InChI=1S/C38H54N4O13.C35H49N7O10.C34H47N7O11.C33H48N6O10.C31H42N4O9/c1-20(2)29(41-26(43)10-8-7-9-17-42-27(44)15-16-28(42)45)35(50)39-21(3)34(49)40-24-13-11-23(19-54-37(53)38(4,5)6)22(18-24)12-14-25-30(46)31(47)32(48)33(55-25)36(51)52;1-20(2)29(40-26(43)17-41-23(19-51-6)16-25(32(41)48)42-27(44)13-14-28(42)45)31(47)39-24(8-7-15-37-34(36)50)30(46)38-22-11-9-21(10-12-22)18-52-33(49)35(3,4)5;1-19(2)28(40-30(48)23(12-15-27(45)46)38-24(42)17-41-25(43)13-14-26(41)44)31(49)39-22(7-6-16-36-33(35)51)29(47)37-21-10-8-20(9-11-21)18-52-32(50)34(3,4)5;1-21(2)28(38-25(40)20-48-18-17-47-16-15-39-26(41)12-13-27(39)42)30(44)37-24(7-6-14-35-32(34)46)29(43)36-23-10-8-22(9-11-23)19-49-31(45)33(3,4)5;1-18(2)27(34-23(36)16-35-24(37)13-14-25(35)38)29(42)32-19(3)28(41)33-22-12-11-21(17-44-30(43)31(4,5)6)20(15-22)9-7-8-10-26(39)40/h11,13,15-16,18,20-21,25,29-33,46-48H,7-10,12,14,17,19H2,1-6H3,(H,39,50)(H,40,49)(H,41,43)(H,51,52);9-14,20,23-25,29H,7-8,15-19H2,1-6H3,(H,38,46)(H,39,47)(H,40,43)(H3,36,37,50);8-11,13-14,19,22-23,28H,6-7,12,15-18H2,1-5H3,(H,37,47)(H,38,42)(H,39,49)(H,40,48)(H,45,46)(H3,35,36,51);8-13,21,24,28H,6-7,14-20H2,1-5H3,(H,36,43)(H,37,44)(H,38,40)(H3,34,35,46);11-15,18-19,27H,7-10,16-17H2,1-6H3,(H,32,42)(H,33,41)(H,34,36)(H,39,40)/t21-,25-,29-,30-,31+,32-,33-;23-,24-,25-,29-;22-,23-,28-;24-,28-;19-,27-/m00000/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]pentanoic acid;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]pentanoic acid;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 3535.94 g/mol, XLogP of 3.93, 89 rotatable bonds, 28 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoic acid;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]pentanoic acid;(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 165079916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).