(4S)-4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[4-[[3-[[4-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid

C57H66N6O13 — CID 177092335

About (4S)-4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[4-[[3-[[4-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid

(4S)-4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[4-[[3-[[4-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid (PubChem CID 177092335) has the molecular formula C57H66N6O13 and a molecular weight of 1043.18 g/mol. Its IUPAC name is (4S)-4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[4-[[3-[[4-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[4-[[3-[[4-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid
• PubChem CID: 177092335
• Molecular Formula: C57H66N6O13
• Molecular Weight: 1043.18 g/mol
• Exact Mass: 1042.47
• IUPAC Name: (4S)-4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[4-[[3-[[4-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid
• SMILES: C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1CN(c3ccc(CC45CC(NC(=O)OCc6ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CCN7C(=O)C=CC7=O)cc6)(C4)C5)cc3)C[C@]12C(=O)CO
• InChI: InChI=1S/C57H66N6O13/c1-53-19-17-39(65)21-35(53)7-12-40-41-22-36-26-62(32-57(36,44(67)27-64)54(41,2)24-43(66)50(40)53)38-10-5-33(6-11-38)23-55-29-56(30-55,31-55)61-52(75)76-28-34-3-8-37(9-4-34)59-51(74)42(13-16-49(72)73)60-46(69)25-58-45(68)18-20-63-47(70)14-15-48(63)71/h3-6,8-11,14-15,17,19,21,36,40-43,50,64,66H,7,12-13,16,18,20,22-32H2,1-2H3,(H,58,68)(H,59,74)(H,60,69)(H,61,75)(H,72,73)/t36-,40-,41-,42-,43-,50+,53-,54-,55?,56?,57+/m0/s1
• InChIKey: MZPIHWMKSUBPPC-ATZFAACCSA-N
• XLogP: 3.67
• TPSA: 278.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.18
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[4-[[3-[[4-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[4-[[3-[[4-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid (CID 177092335) is (4S)-4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[4-[[3-[[4-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[4-[[3-[[4-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[4-[[3-[[4-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1CN(c3ccc(CC45CC(NC(=O)OCc6ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CCN7C(=O)C=CC7=O)cc6)(C4)C5)cc3)C[C@]12C(=O)CO.

What is the InChIKey of (4S)-4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[4-[[3-[[4-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid?

The InChIKey is MZPIHWMKSUBPPC-ATZFAACCSA-N. The full InChI is InChI=1S/C57H66N6O13/c1-53-19-17-39(65)21-35(53)7-12-40-41-22-36-26-62(32-57(36,44(67)27-64)54(41,2)24-43(66)50(40)53)38-10-5-33(6-11-38)23-55-29-56(30-55,31-55)61-52(75)76-28-34-3-8-37(9-4-34)59-51(74)42(13-16-49(72)73)60-46(69)25-58-45(68)18-20-63-47(70)14-15-48(63)71/h3-6,8-11,14-15,17,19,21,36,40-43,50,64,66H,7,12-13,16,18,20,22-32H2,1-2H3,(H,58,68)(H,59,74)(H,60,69)(H,61,75)(H,72,73)/t36-,40-,41-,42-,43-,50+,53-,54-,55?,56?,57+/m0/s1.

What are the key properties of (4S)-4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[4-[[3-[[4-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid?

(4S)-4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[4-[[3-[[4-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid has a molecular weight of 1043.18 g/mol, XLogP of 3.67, 19 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-5-[4-[[3-[[4-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 177092335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).