(4S)-4-amino-5-[[(4bS,8S)-8-[[(1S,4aS,10aR)-6-[[(2S)-4-carboxy-2-(methylamino)butanoyl]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

C45H61N5O8 — CID 146256607

About (4S)-4-amino-5-[[(4bS,8S)-8-[[(1S,4aS,10aR)-6-[[(2S)-4-carboxy-2-(methylamino)butanoyl]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

(4S)-4-amino-5-[[(4bS,8S)-8-[[(1S,4aS,10aR)-6-[[(2S)-4-carboxy-2-(methylamino)butanoyl]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 146256607) has the molecular formula C45H61N5O8 and a molecular weight of 800.01 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(4bS,8S)-8-[[(1S,4aS,10aR)-6-[[(2S)-4-carboxy-2-(methylamino)butanoyl]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: (4S)-4-amino-5-[[(4bS,8S)-8-[[(1S,4aS,10aR)-6-[[(2S)-4-carboxy-2-(methylamino)butanoyl]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: 146256607
• Molecular Formula: C45H61N5O8
• Molecular Weight: 800.01 g/mol
• Exact Mass: 799.45
• IUPAC Name: (4S)-4-amino-5-[[(4bS,8S)-8-[[(1S,4aS,10aR)-6-[[(2S)-4-carboxy-2-(methylamino)butanoyl]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: CN[C@@H](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(NC(=O)[C@@H](N)CCC(=O)O)ccc5CCC34)[C@@H]1CC2
• InChI: InChI=1S/C45H61N5O8/c1-42-20-6-22-44(3,34(42)16-10-26-8-12-28(24-30(26)42)48-38(55)32(46)14-18-36(51)52)40(57)50-41(58)45(4)23-7-21-43(2)31-25-29(13-9-27(31)11-17-35(43)45)49-39(56)33(47-5)15-19-37(53)54/h8-9,12-13,24-25,32-35,47H,6-7,10-11,14-23,46H2,1-5H3,(H,48,55)(H,49,56)(H,51,52)(H,53,54)(H,50,57,58)/t32-,33-,34?,35+,42+,43+,44-,45-/m0/s1
• InChIKey: NLVRRODAHCNDQP-CIDONHSXSA-N
• XLogP: 5.57
• TPSA: 217.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.01
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(4bS,8S)-8-[[(1S,4aS,10aR)-6-[[(2S)-4-carboxy-2-(methylamino)butanoyl]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 (4S)-4-amino-5-[[(4bS,8S)-8-[[(1S,4aS,10aR)-6-[[(2S)-4-carboxy-2-(methylamino)butanoyl]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 146256607) is (4S)-4-amino-5-[[(4bS,8S)-8-[[(1S,4aS,10aR)-6-[[(2S)-4-carboxy-2-(methylamino)butanoyl]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 (4S)-4-amino-5-[[(4bS,8S)-8-[[(1S,4aS,10aR)-6-[[(2S)-4-carboxy-2-(methylamino)butanoyl]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 (4S)-4-amino-5-[[(4bS,8S)-8-[[(1S,4aS,10aR)-6-[[(2S)-4-carboxy-2-(methylamino)butanoyl]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 CN[C@@H](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(NC(=O)[C@@H](N)CCC(=O)O)ccc5CCC34)[C@@H]1CC2.

What is the InChIKey of (4S)-4-amino-5-[[(4bS,8S)-8-[[(1S,4aS,10aR)-6-[[(2S)-4-carboxy-2-(methylamino)butanoyl]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 NLVRRODAHCNDQP-CIDONHSXSA-N. The full InChI is InChI=1S/C45H61N5O8/c1-42-20-6-22-44(3,34(42)16-10-26-8-12-28(24-30(26)42)48-38(55)32(46)14-18-36(51)52)40(57)50-41(58)45(4)23-7-21-43(2)31-25-29(13-9-27(31)11-17-35(43)45)49-39(56)33(47-5)15-19-37(53)54/h8-9,12-13,24-25,32-35,47H,6-7,10-11,14-23,46H2,1-5H3,(H,48,55)(H,49,56)(H,51,52)(H,53,54)(H,50,57,58)/t32-,33-,34?,35+,42+,43+,44-,45-/m0/s1.

What are the key properties of (4S)-4-amino-5-[[(4bS,8S)-8-[[(1S,4aS,10aR)-6-[[(2S)-4-carboxy-2-(methylamino)butanoyl]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?

(4S)-4-amino-5-[[(4bS,8S)-8-[[(1S,4aS,10aR)-6-[[(2S)-4-carboxy-2-(methylamino)butanoyl]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 800.01 g/mol, XLogP of 5.57, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-5-[[(4bS,8S)-8-[[(1S,4aS,10aR)-6-[[(2S)-4-carboxy-2-(methylamino)butanoyl]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 146256607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).