4-amino-1-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylpropyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylic acid

C48H73N7O10 — CID 138642170

About 4-amino-1-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylpropyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylic acid

4-amino-1-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylpropyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylic acid (PubChem CID 138642170) has the molecular formula C48H73N7O10 and a molecular weight of 908.15 g/mol. Its IUPAC name is 4-amino-1-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylpropyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-amino-1-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylpropyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylic acid
• PubChem CID: 138642170
• Molecular Formula: C48H73N7O10
• Molecular Weight: 908.15 g/mol
• Exact Mass: 907.54
• IUPAC Name: 4-amino-1-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylpropyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylic acid
• SMILES: CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CN(C[C@@H](C)c1ccccc1)C(=O)OC(C)(C)C)C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC1
• InChI: InChI=1S/C48H73N7O10/c1-32(2)28-37(40(57)52-36(22-16-17-25-50-44(62)64-46(4,5)6)42(59)54-26-23-48(49,24-27-54)43(60)61)53-41(58)38(29-34-18-12-10-13-19-34)51-39(56)31-55(45(63)65-47(7,8)9)30-33(3)35-20-14-11-15-21-35/h10-15,18-21,32-33,36-38H,16-17,22-31,49H2,1-9H3,(H,50,62)(H,51,56)(H,52,57)(H,53,58)(H,60,61)/t33-,36-,37-,38-/m1/s1
• InChIKey: AFJASTQQCWGKTI-BGJFKGBUSA-N
• XLogP: 4.87
• TPSA: 238.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.15
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylpropyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylic acid?

The IUPAC name of 4-amino-1-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylpropyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylic acid (CID 138642170) is 4-amino-1-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylpropyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 4-amino-1-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylpropyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylic acid?

The canonical SMILES for 4-amino-1-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylpropyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylic acid is CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CN(C[C@@H](C)c1ccccc1)C(=O)OC(C)(C)C)C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)N1CCC(N)(C(=O)O)CC1.

What is the InChIKey of 4-amino-1-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylpropyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylic acid?

The InChIKey is AFJASTQQCWGKTI-BGJFKGBUSA-N. The full InChI is InChI=1S/C48H73N7O10/c1-32(2)28-37(40(57)52-36(22-16-17-25-50-44(62)64-46(4,5)6)42(59)54-26-23-48(49,24-27-54)43(60)61)53-41(58)38(29-34-18-12-10-13-19-34)51-39(56)31-55(45(63)65-47(7,8)9)30-33(3)35-20-14-11-15-21-35/h10-15,18-21,32-33,36-38H,16-17,22-31,49H2,1-9H3,(H,50,62)(H,51,56)(H,52,57)(H,53,58)(H,60,61)/t33-,36-,37-,38-/m1/s1.

What are the key properties of 4-amino-1-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylpropyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylic acid?

4-amino-1-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylpropyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylic acid has a molecular weight of 908.15 g/mol, XLogP of 4.87, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-phenylpropyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 138642170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).