4-amino-5-[[1-[[(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]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C42H57N5O6 — CID 146242437

About 4-amino-5-[[1-[[(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]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[1-[[(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]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 146242437) has the molecular formula C42H57N5O6 and a molecular weight of 727.95 g/mol. Its IUPAC name is 4-amino-5-[[1-[[(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]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[1-[[(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]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 146242437
• Molecular Formula: C42H57N5O6
• Molecular Weight: 727.95 g/mol
• Exact Mass: 727.43
• IUPAC Name: 4-amino-5-[[1-[[(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]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(NC(=O)C(N)CCC(=O)O)C(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(N)ccc5CC[C@@H]34)[C@@H]1CC2
• InChI: InChI=1S/C42H57N5O6/c1-24(45-36(51)31(44)14-17-34(48)49)35(50)46-28-13-9-26-11-16-33-40(3,30(26)23-28)19-7-21-42(33,5)38(53)47-37(52)41(4)20-6-18-39(2)29-22-27(43)12-8-25(29)10-15-32(39)41/h8-9,12-13,22-24,31-33H,6-7,10-11,14-21,43-44H2,1-5H3,(H,45,51)(H,46,50)(H,48,49)(H,47,52,53)/t24?,31?,32-,33-,39-,40-,41+,42+/m1/s1
• InChIKey: YFYSMUOXEWHAEF-LEEVBJKDSA-N
• XLogP: 5.27
• TPSA: 193.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.95
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[1-[[(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]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[[1-[[(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]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 146242437) is 4-amino-5-[[1-[[(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]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-amino-5-[[1-[[(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]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-amino-5-[[1-[[(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]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(NC(=O)C(N)CCC(=O)O)C(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(N)ccc5CC[C@@H]34)[C@@H]1CC2.

What is the InChIKey of 4-amino-5-[[1-[[(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]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is YFYSMUOXEWHAEF-LEEVBJKDSA-N. The full InChI is InChI=1S/C42H57N5O6/c1-24(45-36(51)31(44)14-17-34(48)49)35(50)46-28-13-9-26-11-16-33-40(3,30(26)23-28)19-7-21-42(33,5)38(53)47-37(52)41(4)20-6-18-39(2)29-22-27(43)12-8-25(29)10-15-32(39)41/h8-9,12-13,22-24,31-33H,6-7,10-11,14-21,43-44H2,1-5H3,(H,45,51)(H,46,50)(H,48,49)(H,47,52,53)/t24?,31?,32-,33-,39-,40-,41+,42+/m1/s1.

What are the key properties of 4-amino-5-[[1-[[(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]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

4-amino-5-[[1-[[(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]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 727.95 g/mol, XLogP of 5.27, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[1-[[(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]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 146242437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).