(4S)-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-methylcarbamoyl]-4b,8,8a-trimethyl-6,7,9,10-tetrahydro-5H-phenanthren-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid

C42H58N4O5 — CID 146256510

About (4S)-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-methylcarbamoyl]-4b,8,8a-trimethyl-6,7,9,10-tetrahydro-5H-phenanthren-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid

(4S)-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-methylcarbamoyl]-4b,8,8a-trimethyl-6,7,9,10-tetrahydro-5H-phenanthren-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid (PubChem CID 146256510) has the molecular formula C42H58N4O5 and a molecular weight of 698.95 g/mol. Its IUPAC name is (4S)-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-methylcarbamoyl]-4b,8,8a-trimethyl-6,7,9,10-tetrahydro-5H-phenanthren-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-methylcarbamoyl]-4b,8,8a-trimethyl-6,7,9,10-tetrahydro-5H-phenanthren-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid
• PubChem CID: 146256510
• Molecular Formula: C42H58N4O5
• Molecular Weight: 698.95 g/mol
• Exact Mass: 698.44
• IUPAC Name: (4S)-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-methylcarbamoyl]-4b,8,8a-trimethyl-6,7,9,10-tetrahydro-5H-phenanthren-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid
• SMILES: CN[C@@H](CCC(=O)O)C(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)N(C)C(=O)[C@@]3(C)CCC[C@]4(C)c5cc(N)ccc5CC[C@@H]34)[C@]1(C)CC2
• InChI: InChI=1S/C42H58N4O5/c1-38-19-8-20-39(2,33(38)16-12-26-10-13-28(43)24-30(26)38)36(50)46(7)37(51)41(4)22-9-21-40(3)31-25-29(14-11-27(31)18-23-42(40,41)5)45-35(49)32(44-6)15-17-34(47)48/h10-11,13-14,24-25,32-33,44H,8-9,12,15-23,43H2,1-7H3,(H,45,49)(H,47,48)/t32-,33+,38+,39-,40+,41+,42+/m0/s1
• InChIKey: LIBSILPOYXSVPI-OKXYVERSSA-N
• XLogP: 6.76
• TPSA: 141.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.95
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 (4S)-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-methylcarbamoyl]-4b,8,8a-trimethyl-6,7,9,10-tetrahydro-5H-phenanthren-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-methylcarbamoyl]-4b,8,8a-trimethyl-6,7,9,10-tetrahydro-5H-phenanthren-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid (CID 146256510) is (4S)-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-methylcarbamoyl]-4b,8,8a-trimethyl-6,7,9,10-tetrahydro-5H-phenanthren-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-methylcarbamoyl]-4b,8,8a-trimethyl-6,7,9,10-tetrahydro-5H-phenanthren-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-methylcarbamoyl]-4b,8,8a-trimethyl-6,7,9,10-tetrahydro-5H-phenanthren-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid is CN[C@@H](CCC(=O)O)C(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)N(C)C(=O)[C@@]3(C)CCC[C@]4(C)c5cc(N)ccc5CC[C@@H]34)[C@]1(C)CC2.

What is the InChIKey of (4S)-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-methylcarbamoyl]-4b,8,8a-trimethyl-6,7,9,10-tetrahydro-5H-phenanthren-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid?

The InChIKey is LIBSILPOYXSVPI-OKXYVERSSA-N. The full InChI is InChI=1S/C42H58N4O5/c1-38-19-8-20-39(2,33(38)16-12-26-10-13-28(43)24-30(26)38)36(50)46(7)37(51)41(4)22-9-21-40(3)31-25-29(14-11-27(31)18-23-42(40,41)5)45-35(49)32(44-6)15-17-34(47)48/h10-11,13-14,24-25,32-33,44H,8-9,12,15-23,43H2,1-7H3,(H,45,49)(H,47,48)/t32-,33+,38+,39-,40+,41+,42+/m0/s1.

What are the key properties of (4S)-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-methylcarbamoyl]-4b,8,8a-trimethyl-6,7,9,10-tetrahydro-5H-phenanthren-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid?

(4S)-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-methylcarbamoyl]-4b,8,8a-trimethyl-6,7,9,10-tetrahydro-5H-phenanthren-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid has a molecular weight of 698.95 g/mol, XLogP of 6.76, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-methylcarbamoyl]-4b,8,8a-trimethyl-6,7,9,10-tetrahydro-5H-phenanthren-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid is sourced from PubChem (CID 146256510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).