[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-[[2-[(4S)-4-[(1S,2S,4S,4aS,4bR,10aS)-4-hydroxy-1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]-2-propyl-1,3-dioxolan-4-yl]-2-oxoethoxy]carbonylamino]acetyl]amino]carbamate

C57H79N9O16 — CID 139308104

About [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-[[2-[(4S)-4-[(1S,2S,4S,4aS,4bR,10aS)-4-hydroxy-1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]-2-propyl-1,3-dioxolan-4-yl]-2-oxoethoxy]carbonylamino]acetyl]amino]carbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-[[2-[(4S)-4-[(1S,2S,4S,4aS,4bR,10aS)-4-hydroxy-1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]-2-propyl-1,3-dioxolan-4-yl]-2-oxoethoxy]carbonylamino]acetyl]amino]carbamate (PubChem CID 139308104) has the molecular formula C57H79N9O16 and a molecular weight of 1146.31 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-[[2-[(4S)-4-[(1S,2S,4S,4aS,4bR,10aS)-4-hydroxy-1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]-2-propyl-1,3-dioxolan-4-yl]-2-oxoethoxy]carbonylamino]acetyl]amino]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-[[2-[(4S)-4-[(1S,2S,4S,4aS,4bR,10aS)-4-hydroxy-1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]-2-propyl-1,3-dioxolan-4-yl]-2-oxoethoxy]carbonylamino]acetyl]amino]carbamate
• PubChem CID: 139308104
• Molecular Formula: C57H79N9O16
• Molecular Weight: 1146.31 g/mol
• Exact Mass: 1145.56
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-[[2-[(4S)-4-[(1S,2S,4S,4aS,4bR,10aS)-4-hydroxy-1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]-2-propyl-1,3-dioxolan-4-yl]-2-oxoethoxy]carbonylamino]acetyl]amino]carbamate
• SMILES: CCCC1OC[C@](C(=O)COC(=O)NCC(=O)NNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)([C@@]2(C)C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]2C)O1
• InChI: InChI=1S/C57H79N9O16/c1-7-12-47-81-32-57(82-47,56(6)28-41(68)48-39(34(56)4)20-17-36-27-38(67)23-24-55(36,48)5)42(69)31-80-53(77)60-29-44(71)64-65-54(78)79-30-35-15-18-37(19-16-35)61-50(74)40(13-11-25-59-52(58)76)62-51(75)49(33(2)3)63-43(70)14-9-8-10-26-66-45(72)21-22-46(66)73/h15-16,18-19,21-24,27,33-34,39-41,47-49,68H,7-14,17,20,25-26,28-32H2,1-6H3,(H,60,77)(H,61,74)(H,62,75)(H,63,70)(H,64,71)(H,65,78)(H3,58,59,76)/t34-,39-,40-,41-,47?,48+,49?,55-,56-,57-/m0/s1
• InChIKey: ZUQUJYHNOVNKBR-GLXDYRGLSA-N
• XLogP: 3.15
• TPSA: 358.39 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.31
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-[[2-[(4S)-4-[(1S,2S,4S,4aS,4bR,10aS)-4-hydroxy-1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]-2-propyl-1,3-dioxolan-4-yl]-2-oxoethoxy]carbonylamino]acetyl]amino]carbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-[[2-[(4S)-4-[(1S,2S,4S,4aS,4bR,10aS)-4-hydroxy-1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]-2-propyl-1,3-dioxolan-4-yl]-2-oxoethoxy]carbonylamino]acetyl]amino]carbamate (CID 139308104) is [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-[[2-[(4S)-4-[(1S,2S,4S,4aS,4bR,10aS)-4-hydroxy-1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]-2-propyl-1,3-dioxolan-4-yl]-2-oxoethoxy]carbonylamino]acetyl]amino]carbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-[[2-[(4S)-4-[(1S,2S,4S,4aS,4bR,10aS)-4-hydroxy-1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]-2-propyl-1,3-dioxolan-4-yl]-2-oxoethoxy]carbonylamino]acetyl]amino]carbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-[[2-[(4S)-4-[(1S,2S,4S,4aS,4bR,10aS)-4-hydroxy-1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]-2-propyl-1,3-dioxolan-4-yl]-2-oxoethoxy]carbonylamino]acetyl]amino]carbamate is CCCC1OC[C@](C(=O)COC(=O)NCC(=O)NNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)([C@@]2(C)C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]2C)O1.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-[[2-[(4S)-4-[(1S,2S,4S,4aS,4bR,10aS)-4-hydroxy-1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]-2-propyl-1,3-dioxolan-4-yl]-2-oxoethoxy]carbonylamino]acetyl]amino]carbamate?

The InChIKey is ZUQUJYHNOVNKBR-GLXDYRGLSA-N. The full InChI is InChI=1S/C57H79N9O16/c1-7-12-47-81-32-57(82-47,56(6)28-41(68)48-39(34(56)4)20-17-36-27-38(67)23-24-55(36,48)5)42(69)31-80-53(77)60-29-44(71)64-65-54(78)79-30-35-15-18-37(19-16-35)61-50(74)40(13-11-25-59-52(58)76)62-51(75)49(33(2)3)63-43(70)14-9-8-10-26-66-45(72)21-22-46(66)73/h15-16,18-19,21-24,27,33-34,39-41,47-49,68H,7-14,17,20,25-26,28-32H2,1-6H3,(H,60,77)(H,61,74)(H,62,75)(H,63,70)(H,64,71)(H,65,78)(H3,58,59,76)/t34-,39-,40-,41-,47?,48+,49?,55-,56-,57-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-[[2-[(4S)-4-[(1S,2S,4S,4aS,4bR,10aS)-4-hydroxy-1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]-2-propyl-1,3-dioxolan-4-yl]-2-oxoethoxy]carbonylamino]acetyl]amino]carbamate?

[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-[[2-[(4S)-4-[(1S,2S,4S,4aS,4bR,10aS)-4-hydroxy-1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]-2-propyl-1,3-dioxolan-4-yl]-2-oxoethoxy]carbonylamino]acetyl]amino]carbamate has a molecular weight of 1146.31 g/mol, XLogP of 3.15, 26 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-[[2-[(4S)-4-[(1S,2S,4S,4aS,4bR,10aS)-4-hydroxy-1,2,4b-trimethyl-7-oxo-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]-2-propyl-1,3-dioxolan-4-yl]-2-oxoethoxy]carbonylamino]acetyl]amino]carbamate is sourced from PubChem (CID 139308104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).