2-[[(2S,3S)-2-[[3-amino-4-[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid

C37H62N6O8 — CID 121342248

About 2-[[(2S,3S)-2-[[3-amino-4-[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid

2-[[(2S,3S)-2-[[3-amino-4-[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid (PubChem CID 121342248) has the molecular formula C37H62N6O8 and a molecular weight of 718.94 g/mol. Its IUPAC name is 2-[[(2S,3S)-2-[[3-amino-4-[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[(2S,3S)-2-[[3-amino-4-[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 121342248
• Molecular Formula: C37H62N6O8
• Molecular Weight: 718.94 g/mol
• Exact Mass: 718.46
• IUPAC Name: 2-[[(2S,3S)-2-[[3-amino-4-[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
• SMILES: CCC(NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(N)CC(=O)N[C@H](C(=O)NC(C(=O)O)C(C)C)[C@@H](C)CC
• InChI: InChI=1S/C37H62N6O8/c1-11-23(7)31(34(47)43-30(22(5)6)35(48)49)42-29(44)20-25(38)27(19-24-16-14-13-15-17-24)40-32(45)26(12-2)39-33(46)28(18-21(3)4)41-36(50)51-37(8,9)10/h13-17,21-23,25-28,30-31H,11-12,18-20,38H2,1-10H3,(H,39,46)(H,40,45)(H,41,50)(H,42,44)(H,43,47)(H,48,49)/t23-,25?,26?,27?,28?,30?,31-/m0/s1
• InChIKey: OLFRTBLHDRPGES-RITTWHRQSA-N
• XLogP: 3.02
• TPSA: 218.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.94
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-2-[[3-amino-4-[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[(2S,3S)-2-[[3-amino-4-[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid (CID 121342248) is 2-[[(2S,3S)-2-[[3-amino-4-[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[(2S,3S)-2-[[3-amino-4-[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[(2S,3S)-2-[[3-amino-4-[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid is CCC(NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(N)CC(=O)N[C@H](C(=O)NC(C(=O)O)C(C)C)[C@@H](C)CC.

What is the InChIKey of 2-[[(2S,3S)-2-[[3-amino-4-[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?

The InChIKey is OLFRTBLHDRPGES-RITTWHRQSA-N. The full InChI is InChI=1S/C37H62N6O8/c1-11-23(7)31(34(47)43-30(22(5)6)35(48)49)42-29(44)20-25(38)27(19-24-16-14-13-15-17-24)40-32(45)26(12-2)39-33(46)28(18-21(3)4)41-36(50)51-37(8,9)10/h13-17,21-23,25-28,30-31H,11-12,18-20,38H2,1-10H3,(H,39,46)(H,40,45)(H,41,50)(H,42,44)(H,43,47)(H,48,49)/t23-,25?,26?,27?,28?,30?,31-/m0/s1.

What are the key properties of 2-[[(2S,3S)-2-[[3-amino-4-[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?

2-[[(2S,3S)-2-[[3-amino-4-[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 718.94 g/mol, XLogP of 3.02, 20 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,3S)-2-[[3-amino-4-[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 121342248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).