[3-[3-[3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[2-[(1R,2S,4R,6R,8S,9S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate

C65H82N6O17S — CID 169276682

About [3-[3-[3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[2-[(1R,2S,4R,6R,8S,9S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate

[3-[3-[3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[2-[(1R,2S,4R,6R,8S,9S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 169276682) has the molecular formula C65H82N6O17S and a molecular weight of 1251.46 g/mol. Its IUPAC name is [3-[3-[3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[2-[(1R,2S,4R,6R,8S,9S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [3-[3-[3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[2-[(1R,2S,4R,6R,8S,9S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 169276682
• Molecular Formula: C65H82N6O17S
• Molecular Weight: 1251.46 g/mol
• Exact Mass: 1250.55
• IUPAC Name: [3-[3-[3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[2-[(1R,2S,4R,6R,8S,9S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate
• SMILES: CC(C)SC1=CC(=O)N(CCC(=O)NCCC(=O)Nc2cc(COC(=O)N(C)CCN(C)C(=O)OCC(=O)[C@@]34O[C@H](c5ccc(CC67CC(N)(C6)C7)cc5)O[C@@H]3C[C@H]3[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5CC[C@@]34C)ccc2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C1=O
• InChI: InChI=1S/C65H82N6O17S/c1-36(2)89-48-28-53(77)71(56(48)80)22-18-51(75)67-21-17-52(76)68-45-25-38(9-14-47(45)86-58-55(79)54(78)46(73)31-83-58)30-84-59(81)69(5)23-24-70(6)60(82)85-32-49(74)65-50(87-57(88-65)39-10-7-37(8-11-39)29-63-33-64(66,34-63)35-63)27-44-42-13-12-40-26-41(72)15-19-61(40,3)43(42)16-20-62(44,65)4/h7-11,14-15,19,25-26,28,36,42-44,46,50,54-55,57-58,73,78-79H,12-13,16-18,20-24,27,29-35,66H2,1-6H3,(H,67,75)(H,68,76)/t42-,43+,44+,46-,50-,54+,55-,57-,58+,61+,62+,63?,64?,65-/m1/s1
• InChIKey: YMUJRWYPXYAARX-UIGHQMCSSA-N
• XLogP: 5.13
• TPSA: 312.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1251.46
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[3-[3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[2-[(1R,2S,4R,6R,8S,9S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of [3-[3-[3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[2-[(1R,2S,4R,6R,8S,9S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate (CID 169276682) is [3-[3-[3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[2-[(1R,2S,4R,6R,8S,9S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [3-[3-[3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[2-[(1R,2S,4R,6R,8S,9S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for [3-[3-[3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[2-[(1R,2S,4R,6R,8S,9S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate is CC(C)SC1=CC(=O)N(CCC(=O)NCCC(=O)Nc2cc(COC(=O)N(C)CCN(C)C(=O)OCC(=O)[C@@]34O[C@H](c5ccc(CC67CC(N)(C6)C7)cc5)O[C@@H]3C[C@H]3[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5CC[C@@]34C)ccc2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C1=O.

What is the InChIKey of [3-[3-[3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[2-[(1R,2S,4R,6R,8S,9S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is YMUJRWYPXYAARX-UIGHQMCSSA-N. The full InChI is InChI=1S/C65H82N6O17S/c1-36(2)89-48-28-53(77)71(56(48)80)22-18-51(75)67-21-17-52(76)68-45-25-38(9-14-47(45)86-58-55(79)54(78)46(73)31-83-58)30-84-59(81)69(5)23-24-70(6)60(82)85-32-49(74)65-50(87-57(88-65)39-10-7-37(8-11-39)29-63-33-64(66,34-63)35-63)27-44-42-13-12-40-26-41(72)15-19-61(40,3)43(42)16-20-62(44,65)4/h7-11,14-15,19,25-26,28,36,42-44,46,50,54-55,57-58,73,78-79H,12-13,16-18,20-24,27,29-35,66H2,1-6H3,(H,67,75)(H,68,76)/t42-,43+,44+,46-,50-,54+,55-,57-,58+,61+,62+,63?,64?,65-/m1/s1.

What are the key properties of [3-[3-[3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[2-[(1R,2S,4R,6R,8S,9S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate?

[3-[3-[3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[2-[(1R,2S,4R,6R,8S,9S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 1251.46 g/mol, XLogP of 5.13, 22 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl N-[2-[[2-[(1R,2S,4R,6R,8S,9S,12S,13R)-6-[4-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 169276682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).