4-[[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-5-oxopentanoic acid

C58H79N9O10 — CID 146242466

About 4-[[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-5-oxopentanoic acid

4-[[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-5-oxopentanoic acid (PubChem CID 146242466) has the molecular formula C58H79N9O10 and a molecular weight of 1062.32 g/mol. Its IUPAC name is 4-[[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-5-oxopentanoic acid
• PubChem CID: 146242466
• Molecular Formula: C58H79N9O10
• Molecular Weight: 1062.32 g/mol
• Exact Mass: 1061.59
• IUPAC Name: 4-[[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C(N)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NC(CCC(=O)O)C(=O)Nc2ccc3c(c2)[C@@]2(C)CCC[C@](C)(C(=O)NC(=O)[C@@]4(C)CCC[C@]5(C)c6cc(N)ccc6CC[C@@H]45)[C@@H]2CC3)cc1
• InChI: InChI=1S/C58H79N9O10/c1-33(2)47(60)50(72)65-42(10-7-29-62-53(61)75)48(70)63-38-18-11-34(12-19-38)32-77-54(76)66-43(21-24-46(68)69)49(71)64-39-20-14-36-16-23-45-56(4,41(36)31-39)26-9-28-58(45,6)52(74)67-51(73)57(5)27-8-25-55(3)40-30-37(59)17-13-35(40)15-22-44(55)57/h11-14,17-20,30-31,33,42-45,47H,7-10,15-16,21-29,32,59-60H2,1-6H3,(H,63,70)(H,64,71)(H,65,72)(H,66,76)(H,68,69)(H3,61,62,75)(H,67,73,74)/t42?,43?,44-,45-,47?,55-,56-,57+,58+/m1/s1
• InChIKey: UZGSSDXNZRSRQF-ZTGMTNDBSA-N
• XLogP: 6.59
• TPSA: 316.26 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1062.32
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-5-oxopentanoic acid (CID 146242466) is 4-[[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-5-oxopentanoic acid is CC(C)C(N)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NC(CCC(=O)O)C(=O)Nc2ccc3c(c2)[C@@]2(C)CCC[C@](C)(C(=O)NC(=O)[C@@]4(C)CCC[C@]5(C)c6cc(N)ccc6CC[C@@H]45)[C@@H]2CC3)cc1.

What is the InChIKey of 4-[[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-5-oxopentanoic acid?

The InChIKey is UZGSSDXNZRSRQF-ZTGMTNDBSA-N. The full InChI is InChI=1S/C58H79N9O10/c1-33(2)47(60)50(72)65-42(10-7-29-62-53(61)75)48(70)63-38-18-11-34(12-19-38)32-77-54(76)66-43(21-24-46(68)69)49(71)64-39-20-14-36-16-23-45-56(4,41(36)31-39)26-9-28-58(45,6)52(74)67-51(73)57(5)27-8-25-55(3)40-30-37(59)17-13-35(40)15-22-44(55)57/h11-14,17-20,30-31,33,42-45,47H,7-10,15-16,21-29,32,59-60H2,1-6H3,(H,63,70)(H,64,71)(H,65,72)(H,66,76)(H,68,69)(H3,61,62,75)(H,67,73,74)/t42?,43?,44-,45-,47?,55-,56-,57+,58+/m1/s1.

What are the key properties of 4-[[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-5-oxopentanoic acid?

4-[[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-5-oxopentanoic acid has a molecular weight of 1062.32 g/mol, XLogP of 6.59, 19 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 146242466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).