(4R,7S)-7-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]-8-methyl-5-oxononanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate;5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]pentanoic acid

C106H144N12O30 — CID 161011341

About (4R,7S)-7-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]-8-methyl-5-oxononanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate;5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]pentanoic acid

(4R,7S)-7-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]-8-methyl-5-oxononanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate;5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]pentanoic acid (PubChem CID 161011341) has the molecular formula C106H144N12O30 and a molecular weight of 2066.37 g/mol. Its IUPAC name is (4R,7S)-7-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]-8-methyl-5-oxononanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate;5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: (4R,7S)-7-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]-8-methyl-5-oxononanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate;5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]pentanoic acid
• PubChem CID: 161011341
• Molecular Formula: C106H144N12O30
• Molecular Weight: 2066.37 g/mol
• Exact Mass: 2065.01
• IUPAC Name: (4R,7S)-7-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]-8-methyl-5-oxononanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate;5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]pentanoic acid
• SMILES: CC(C)[C@H](CC(=O)[C@H](CCC(=O)O)CC(=O)CN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)C(C)(C)C)cc1.CC(C)[C@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)C[C@@H](C)C(=O)Nc1ccc(COC(=O)C(C)(C)C)c(CCCCC(=O)O)c1.COC[C@@H]1C[C@H](N2C(=O)C=CC2=O)C(=O)N1CC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)C(C)(C)C)cc1)C(C)C
• InChI: InChI=1S/C37H51N5O10.C37H50N4O11.C32H43N3O9/c1-22(2)27(18-26(43)19-41-25(21-51-6)17-29(34(41)48)42-31(45)13-14-32(42)46)33(47)40-28(8-7-15-39-36(38)50)30(44)16-23-9-11-24(12-10-23)20-52-35(49)37(3,4)5;1-22(2)27(19-29(43)25(12-15-33(47)48)18-26(42)20-41-31(45)13-14-32(41)46)34(49)40-28(7-6-16-39-36(38)51)30(44)17-23-8-10-24(11-9-23)21-52-35(50)37(3,4)5;1-19(2)29(34-25(37)17-35-26(38)13-14-27(35)39)24(36)15-20(3)30(42)33-23-12-11-22(18-44-31(43)32(4,5)6)21(16-23)9-7-8-10-28(40)41/h9-14,22,25,27-29H,7-8,15-21H2,1-6H3,(H,40,47)(H3,38,39,50);8-11,13-14,22,25,27-28H,6-7,12,15-21H2,1-5H3,(H,40,49)(H,47,48)(H3,38,39,51);11-14,16,19-20,29H,7-10,15,17-18H2,1-6H3,(H,33,42)(H,34,37)(H,40,41)/t25-,27-,28-,29-;25-,27+,28+;20-,29+/m011/s1
• InChIKey: TXDSQAUHUJLLNT-FYGUUGOJSA-N
• XLogP: 7.18
• TPSA: 624.24 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 57
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2066.37
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

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'}

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-7-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]-8-methyl-5-oxononanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate;5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]pentanoic acid?

The IUPAC name of (4R,7S)-7-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]-8-methyl-5-oxononanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate;5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]pentanoic acid (CID 161011341) is (4R,7S)-7-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]-8-methyl-5-oxononanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate;5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]pentanoic acid.

What is the SMILES notation for (4R,7S)-7-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]-8-methyl-5-oxononanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate;5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]pentanoic acid?

The canonical SMILES for (4R,7S)-7-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]-8-methyl-5-oxononanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate;5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]pentanoic acid is CC(C)[C@H](CC(=O)[C@H](CCC(=O)O)CC(=O)CN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)C(C)(C)C)cc1.CC(C)[C@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)C[C@@H](C)C(=O)Nc1ccc(COC(=O)C(C)(C)C)c(CCCCC(=O)O)c1.COC[C@@H]1C[C@H](N2C(=O)C=CC2=O)C(=O)N1CC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)C(C)(C)C)cc1)C(C)C.

What is the InChIKey of (4R,7S)-7-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]-8-methyl-5-oxononanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate;5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]pentanoic acid?

The InChIKey is TXDSQAUHUJLLNT-FYGUUGOJSA-N. The full InChI is InChI=1S/C37H51N5O10.C37H50N4O11.C32H43N3O9/c1-22(2)27(18-26(43)19-41-25(21-51-6)17-29(34(41)48)42-31(45)13-14-32(42)46)33(47)40-28(8-7-15-39-36(38)50)30(44)16-23-9-11-24(12-10-23)20-52-35(49)37(3,4)5;1-22(2)27(19-29(43)25(12-15-33(47)48)18-26(42)20-41-31(45)13-14-32(41)46)34(49)40-28(7-6-16-39-36(38)51)30(44)17-23-8-10-24(11-9-23)21-52-35(50)37(3,4)5;1-19(2)29(34-25(37)17-35-26(38)13-14-27(35)39)24(36)15-20(3)30(42)33-23-12-11-22(18-44-31(43)32(4,5)6)21(16-23)9-7-8-10-28(40)41/h9-14,22,25,27-29H,7-8,15-21H2,1-6H3,(H,40,47)(H3,38,39,50);8-11,13-14,22,25,27-28H,6-7,12,15-21H2,1-5H3,(H,40,49)(H,47,48)(H3,38,39,51);11-14,16,19-20,29H,7-10,15,17-18H2,1-6H3,(H,33,42)(H,34,37)(H,40,41)/t25-,27-,28-,29-;25-,27+,28+;20-,29+/m011/s1.

What are the key properties of (4R,7S)-7-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]-8-methyl-5-oxononanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate;5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]pentanoic acid?

(4R,7S)-7-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]-8-methyl-5-oxononanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate;5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]pentanoic acid has a molecular weight of 2066.37 g/mol, XLogP of 7.18, 57 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S)-7-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]-8-methyl-5-oxononanoic acid;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(methoxymethyl)-2-oxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate;5-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]pentanoic acid is sourced from PubChem (CID 161011341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).