(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-N-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(4R)-2-methylnonan-4-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide

C48H72N12O7 — CID 73356170

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-N-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(4R)-2-methylnonan-4-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-N-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(4R)-2-methylnonan-4-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide (PubChem CID 73356170) has the molecular formula C48H72N12O7 and a molecular weight of 929.18 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-N-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(4R)-2-methylnonan-4-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-N-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(4R)-2-methylnonan-4-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide
• PubChem CID: 73356170
• Molecular Formula: C48H72N12O7
• Molecular Weight: 929.18 g/mol
• Exact Mass: 928.56
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-N-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(4R)-2-methylnonan-4-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide
• SMILES: CCCCC[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)C(C)(C)C)C(C)C
• InChI: InChI=1S/C48H72N12O7/c1-10-11-12-15-32(18-28(2)3)56-44(64)38(20-33-23-49-26-53-33)57-40(61)25-52-46(66)41(29(4)5)60-42(62)30(6)55-43(63)37(19-31-22-51-36-17-14-13-16-35(31)36)58-45(65)39(21-34-24-50-27-54-34)59-47(67)48(7,8)9/h13-14,16-17,22-24,26-30,32,37-39,41,51H,10-12,15,18-21,25H2,1-9H3,(H,49,53)(H,50,54)(H,52,66)(H,55,63)(H,56,64)(H,57,61)(H,58,65)(H,59,67)(H,60,62)/t30-,32+,37-,38-,39+,41-/m0/s1
• InChIKey: PRGIRFOKWXVMRR-HZKSPOMMSA-N
• XLogP: 3.02
• TPSA: 276.85 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.18
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-N-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(4R)-2-methylnonan-4-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-N-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(4R)-2-methylnonan-4-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide (CID 73356170) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-N-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(4R)-2-methylnonan-4-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-N-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(4R)-2-methylnonan-4-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-N-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(4R)-2-methylnonan-4-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide is CCCCC[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)C(C)(C)C)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-N-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(4R)-2-methylnonan-4-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide?

The InChIKey is PRGIRFOKWXVMRR-HZKSPOMMSA-N. The full InChI is InChI=1S/C48H72N12O7/c1-10-11-12-15-32(18-28(2)3)56-44(64)38(20-33-23-49-26-53-33)57-40(61)25-52-46(66)41(29(4)5)60-42(62)30(6)55-43(63)37(19-31-22-51-36-17-14-13-16-35(31)36)58-45(65)39(21-34-24-50-27-54-34)59-47(67)48(7,8)9/h13-14,16-17,22-24,26-30,32,37-39,41,51H,10-12,15,18-21,25H2,1-9H3,(H,49,53)(H,50,54)(H,52,66)(H,55,63)(H,56,64)(H,57,61)(H,58,65)(H,59,67)(H,60,62)/t30-,32+,37-,38-,39+,41-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-N-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(4R)-2-methylnonan-4-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-N-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(4R)-2-methylnonan-4-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide has a molecular weight of 929.18 g/mol, XLogP of 3.02, 26 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(2,2-dimethylpropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-N-[2-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(4R)-2-methylnonan-4-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 73356170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).