butyl (2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoate

C34H58N6O7 — CID 118476046

About butyl (2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoate

butyl (2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoate (PubChem CID 118476046) has the molecular formula C34H58N6O7 and a molecular weight of 662.87 g/mol. Its IUPAC name is butyl (2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoate.

Molecular Properties

• Compound Name: butyl (2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoate
• PubChem CID: 118476046
• Molecular Formula: C34H58N6O7
• Molecular Weight: 662.87 g/mol
• Exact Mass: 662.44
• IUPAC Name: butyl (2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoate
• SMILES: CCCCOC(=O)[C@H](C(C)C)N(C)CCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1
• InChI: InChI=1S/C34H58N6O7/c1-10-11-21-46-31(43)28(23(4)5)40(9)20-18-24-14-16-25(17-15-24)37-29(41)26(13-12-19-36-32(35)44)38-30(42)27(22(2)3)39-33(45)47-34(6,7)8/h14-17,22-23,26-28H,10-13,18-21H2,1-9H3,(H,37,41)(H,38,42)(H,39,45)(H3,35,36,44)/t26-,27-,28-/m0/s1
• InChIKey: SSJDSIJVWLCCDM-KCHLEUMXSA-N
• XLogP: 3.95
• TPSA: 181.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.87
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoate?

The IUPAC name of butyl (2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoate (CID 118476046) is butyl (2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoate.

What is the SMILES notation for butyl (2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoate?

The canonical SMILES for butyl (2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoate is CCCCOC(=O)[C@H](C(C)C)N(C)CCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1.

What is the InChIKey of butyl (2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoate?

The InChIKey is SSJDSIJVWLCCDM-KCHLEUMXSA-N. The full InChI is InChI=1S/C34H58N6O7/c1-10-11-21-46-31(43)28(23(4)5)40(9)20-18-24-14-16-25(17-15-24)37-29(41)26(13-12-19-36-32(35)44)38-30(42)27(22(2)3)39-33(45)47-34(6,7)8/h14-17,22-23,26-28H,10-13,18-21H2,1-9H3,(H,37,41)(H,38,42)(H,39,45)(H3,35,36,44)/t26-,27-,28-/m0/s1.

What are the key properties of butyl (2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoate?

butyl (2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoate has a molecular weight of 662.87 g/mol, XLogP of 3.95, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoate is sourced from PubChem (CID 118476046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).