4-amino-3-[[2-[[5-amino-2-[[2-[[2-[[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid

C55H86N8O10 — CID 91031737

About 4-amino-3-[[2-[[5-amino-2-[[2-[[2-[[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid

4-amino-3-[[2-[[5-amino-2-[[2-[[2-[[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 91031737) has the molecular formula C55H86N8O10 and a molecular weight of 1019.34 g/mol. Its IUPAC name is 4-amino-3-[[2-[[5-amino-2-[[2-[[2-[[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-3-[[2-[[5-amino-2-[[2-[[2-[[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 91031737
• Molecular Formula: C55H86N8O10
• Molecular Weight: 1019.34 g/mol
• Exact Mass: 1018.65
• IUPAC Name: 4-amino-3-[[2-[[5-amino-2-[[2-[[2-[[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCC(=O)NC(Cc5ccccc5)C(=O)NC(C(=O)NC(CCCN)C(=O)NCC(=O)NC(CC(=O)O)C(N)=O)C(C)C)CCC4(C)C3CCC12C
• InChI: InChI=1S/C55H86N8O10/c1-32(2)13-11-14-34(5)39-20-21-40-38-19-18-36-28-37(22-24-54(36,6)41(38)23-25-55(39,40)7)73-53(72)59-31-46(65)61-44(27-35-15-9-8-10-16-35)51(70)63-48(33(3)4)52(71)62-42(17-12-26-56)50(69)58-30-45(64)60-43(49(57)68)29-47(66)67/h8-10,15-16,18,32-34,37-44,48H,11-14,17,19-31,56H2,1-7H3,(H2,57,68)(H,58,69)(H,59,72)(H,60,64)(H,61,65)(H,62,71)(H,63,70)(H,66,67)
• InChIKey: NFNHTQBRGWWAMR-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 290.24 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1019.34
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[2-[[5-amino-2-[[2-[[2-[[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-3-[[2-[[5-amino-2-[[2-[[2-[[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid (CID 91031737) is 4-amino-3-[[2-[[5-amino-2-[[2-[[2-[[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-3-[[2-[[5-amino-2-[[2-[[2-[[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-3-[[2-[[5-amino-2-[[2-[[2-[[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCC(=O)NC(Cc5ccccc5)C(=O)NC(C(=O)NC(CCCN)C(=O)NCC(=O)NC(CC(=O)O)C(N)=O)C(C)C)CCC4(C)C3CCC12C.

What is the InChIKey of 4-amino-3-[[2-[[5-amino-2-[[2-[[2-[[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The InChIKey is NFNHTQBRGWWAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H86N8O10/c1-32(2)13-11-14-34(5)39-20-21-40-38-19-18-36-28-37(22-24-54(36,6)41(38)23-25-55(39,40)7)73-53(72)59-31-46(65)61-44(27-35-15-9-8-10-16-35)51(70)63-48(33(3)4)52(71)62-42(17-12-26-56)50(69)58-30-45(64)60-43(49(57)68)29-47(66)67/h8-10,15-16,18,32-34,37-44,48H,11-14,17,19-31,56H2,1-7H3,(H2,57,68)(H,58,69)(H,59,72)(H,60,64)(H,61,65)(H,62,71)(H,63,70)(H,66,67).

What are the key properties of 4-amino-3-[[2-[[5-amino-2-[[2-[[2-[[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

4-amino-3-[[2-[[5-amino-2-[[2-[[2-[[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 1019.34 g/mol, XLogP of 4.78, 26 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[[2-[[5-amino-2-[[2-[[2-[[2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 91031737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).