(3S)-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid

C46H58N8O9 — CID 11182063

About (3S)-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 11182063) has the molecular formula C46H58N8O9 and a molecular weight of 867.02 g/mol. Its IUPAC name is (3S)-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 11182063
• Molecular Formula: C46H58N8O9
• Molecular Weight: 867.02 g/mol
• Exact Mass: 866.43
• IUPAC Name: (3S)-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
• InChI: InChI=1S/C46H58N8O9/c1-26(2)21-38(43(60)63-46(3,4)5)53-40(57)35(19-12-20-49-44(47)48)51-42(59)37(23-39(55)56)52-41(58)36(22-27-24-50-34-18-11-10-13-28(27)34)54-45(61)62-25-33-31-16-8-6-14-29(31)30-15-7-9-17-32(30)33/h6-11,13-18,24,26,33,35-38,50H,12,19-23,25H2,1-5H3,(H,51,59)(H,52,58)(H,53,57)(H,54,61)(H,55,56)(H4,47,48,49)/t35-,36-,37-,38-/m0/s1
• InChIKey: NJFDRRBWCSTVOE-ZQWQDMLBSA-N
• XLogP: 3.99
• TPSA: 269.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.02
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid (CID 11182063) is (3S)-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C.

What is the InChIKey of (3S)-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid?

The InChIKey is NJFDRRBWCSTVOE-ZQWQDMLBSA-N. The full InChI is InChI=1S/C46H58N8O9/c1-26(2)21-38(43(60)63-46(3,4)5)53-40(57)35(19-12-20-49-44(47)48)51-42(59)37(23-39(55)56)52-41(58)36(22-27-24-50-34-18-11-10-13-28(27)34)54-45(61)62-25-33-31-16-8-6-14-29(31)30-15-7-9-17-32(30)33/h6-11,13-18,24,26,33,35-38,50H,12,19-23,25H2,1-5H3,(H,51,59)(H,52,58)(H,53,57)(H,54,61)(H,55,56)(H4,47,48,49)/t35-,36-,37-,38-/m0/s1.

What are the key properties of (3S)-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 867.02 g/mol, XLogP of 3.99, 20 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 11182063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).