(3S,6R)-9-(carbamoylamino)-6-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanoic acid;(2S)-3-[[(3R,6S)-9-(carbamoylamino)-6-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid;[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-(6-ethenylsulfonylhexanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

C132H190N20O38S2 — CID 160677455

About (3S,6R)-9-(carbamoylamino)-6-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanoic acid;(2S)-3-[[(3R,6S)-9-(carbamoylamino)-6-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid;[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-(6-ethenylsulfonylhexanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

(3S,6R)-9-(carbamoylamino)-6-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanoic acid;(2S)-3-[[(3R,6S)-9-(carbamoylamino)-6-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid;[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-(6-ethenylsulfonylhexanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 160677455) has the molecular formula C132H190N20O38S2 and a molecular weight of 2729.21 g/mol. Its IUPAC name is (3S,6R)-9-(carbamoylamino)-6-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanoic acid;(2S)-3-[[(3R,6S)-9-(carbamoylamino)-6-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid;[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-(6-ethenylsulfonylhexanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: (3S,6R)-9-(carbamoylamino)-6-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanoic acid;(2S)-3-[[(3R,6S)-9-(carbamoylamino)-6-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid;[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-(6-ethenylsulfonylhexanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• PubChem CID: 160677455
• Molecular Formula: C132H190N20O38S2
• Molecular Weight: 2729.21 g/mol
• Exact Mass: 2727.30
• IUPAC Name: (3S,6R)-9-(carbamoylamino)-6-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanoic acid;(2S)-3-[[(3R,6S)-9-(carbamoylamino)-6-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid;[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-(6-ethenylsulfonylhexanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• SMILES: C=CS(=O)(=O)CCCCCC(=O)N[C@@H](C(=O)C[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1)C(C)C.CC(C)(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@H](CC(=O)O)NC(=O)CCCCCN2C(=O)C=CC2=O)cc1.CC(C)[C@@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)CC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1.CC(C)[C@@H](NC(=O)[C@@H](CS(=O)(=O)O)NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)CC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C37H54N6O12S.C33H45N5O10.C32H50N4O8S.C30H41N5O8/c1-23(2)32(42-34(49)27(22-56(52,53)54)41-29(45)11-7-6-8-19-43-30(46)16-17-31(43)47)28(44)20-25(10-9-18-39-36(38)51)33(48)40-26-14-12-24(13-15-26)21-55-35(50)37(3,4)5;1-33(2,3)31(46)48-20-21-10-12-23(13-11-21)36-30(45)22(8-7-16-35-32(34)47)18-25(39)24(19-29(43)44)37-26(40)9-5-4-6-17-38-27(41)14-15-28(38)42;1-7-45(42,43)19-10-8-9-13-27(38)36-28(22(2)3)26(37)20-24(12-11-18-34-31(33)41)29(39)35-25-16-14-23(15-17-25)21-44-30(40)32(4,5)6;1-18(2)26(34-23(37)16-35-24(38)12-13-25(35)39)22(36)15-20(7-6-14-32-29(31)42)27(40)33-21-10-8-19(9-11-21)17-43-28(41)30(3,4)5/h12-17,23,25,27,32H,6-11,18-22H2,1-5H3,(H,40,48)(H,41,45)(H,42,49)(H3,38,39,51)(H,52,53,54);10-15,22,24H,4-9,16-20H2,1-3H3,(H,36,45)(H,37,40)(H,43,44)(H3,34,35,47);7,14-17,22,24,28H,1,8-13,18-21H2,2-6H3,(H,35,39)(H,36,38)(H3,33,34,41);8-13,18,20,26H,6-7,14-17H2,1-5H3,(H,33,40)(H,34,37)(H3,31,32,42)/t25?,27-,32-;22-,24+;24-,28+;20?,26-/m1101/s1
• InChIKey: RNSBLRPGZQCJJS-LHIMBEMVSA-N
• XLogP: 9.72
• TPSA: 893.81 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 36
• Rotatable Bonds: 78
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2729.21
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-9-(carbamoylamino)-6-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanoic acid;(2S)-3-[[(3R,6S)-9-(carbamoylamino)-6-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid;[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-(6-ethenylsulfonylhexanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The IUPAC name of (3S,6R)-9-(carbamoylamino)-6-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanoic acid;(2S)-3-[[(3R,6S)-9-(carbamoylamino)-6-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid;[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-(6-ethenylsulfonylhexanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (CID 160677455) is (3S,6R)-9-(carbamoylamino)-6-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanoic acid;(2S)-3-[[(3R,6S)-9-(carbamoylamino)-6-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid;[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-(6-ethenylsulfonylhexanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for (3S,6R)-9-(carbamoylamino)-6-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanoic acid;(2S)-3-[[(3R,6S)-9-(carbamoylamino)-6-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid;[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-(6-ethenylsulfonylhexanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for (3S,6R)-9-(carbamoylamino)-6-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanoic acid;(2S)-3-[[(3R,6S)-9-(carbamoylamino)-6-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid;[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-(6-ethenylsulfonylhexanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is C=CS(=O)(=O)CCCCCC(=O)N[C@@H](C(=O)C[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1)C(C)C.CC(C)(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@H](CC(=O)O)NC(=O)CCCCCN2C(=O)C=CC2=O)cc1.CC(C)[C@@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)CC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1.CC(C)[C@@H](NC(=O)[C@@H](CS(=O)(=O)O)NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)CC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1.

What is the InChIKey of (3S,6R)-9-(carbamoylamino)-6-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanoic acid;(2S)-3-[[(3R,6S)-9-(carbamoylamino)-6-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid;[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-(6-ethenylsulfonylhexanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The InChIKey is RNSBLRPGZQCJJS-LHIMBEMVSA-N. The full InChI is InChI=1S/C37H54N6O12S.C33H45N5O10.C32H50N4O8S.C30H41N5O8/c1-23(2)32(42-34(49)27(22-56(52,53)54)41-29(45)11-7-6-8-19-43-30(46)16-17-31(43)47)28(44)20-25(10-9-18-39-36(38)51)33(48)40-26-14-12-24(13-15-26)21-55-35(50)37(3,4)5;1-33(2,3)31(46)48-20-21-10-12-23(13-11-21)36-30(45)22(8-7-16-35-32(34)47)18-25(39)24(19-29(43)44)37-26(40)9-5-4-6-17-38-27(41)14-15-28(38)42;1-7-45(42,43)19-10-8-9-13-27(38)36-28(22(2)3)26(37)20-24(12-11-18-34-31(33)41)29(39)35-25-16-14-23(15-17-25)21-44-30(40)32(4,5)6;1-18(2)26(34-23(37)16-35-24(38)12-13-25(35)39)22(36)15-20(7-6-14-32-29(31)42)27(40)33-21-10-8-19(9-11-21)17-43-28(41)30(3,4)5/h12-17,23,25,27,32H,6-11,18-22H2,1-5H3,(H,40,48)(H,41,45)(H,42,49)(H3,38,39,51)(H,52,53,54);10-15,22,24H,4-9,16-20H2,1-3H3,(H,36,45)(H,37,40)(H,43,44)(H3,34,35,47);7,14-17,22,24,28H,1,8-13,18-21H2,2-6H3,(H,35,39)(H,36,38)(H3,33,34,41);8-13,18,20,26H,6-7,14-17H2,1-5H3,(H,33,40)(H,34,37)(H3,31,32,42)/t25?,27-,32-;22-,24+;24-,28+;20?,26-/m1101/s1.

What are the key properties of (3S,6R)-9-(carbamoylamino)-6-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanoic acid;(2S)-3-[[(3R,6S)-9-(carbamoylamino)-6-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid;[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-(6-ethenylsulfonylhexanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

(3S,6R)-9-(carbamoylamino)-6-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanoic acid;(2S)-3-[[(3R,6S)-9-(carbamoylamino)-6-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid;[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-(6-ethenylsulfonylhexanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 2729.21 g/mol, XLogP of 9.72, 78 rotatable bonds, 19 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-9-(carbamoylamino)-6-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanoic acid;(2S)-3-[[(3R,6S)-9-(carbamoylamino)-6-[[4-(2,2-dimethylpropanoyloxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid;[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-(6-ethenylsulfonylhexanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 160677455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).