3-methyl-2-[[(2S,3S)-3-methyl-2-[[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butanoic acid

C35H50N4O8 — CID 122447464

About 3-methyl-2-[[(2S,3S)-3-methyl-2-[[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butanoic acid

3-methyl-2-[[(2S,3S)-3-methyl-2-[[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butanoic acid (PubChem CID 122447464) has the molecular formula C35H50N4O8 and a molecular weight of 654.81 g/mol. Its IUPAC name is 3-methyl-2-[[(2S,3S)-3-methyl-2-[[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 3-methyl-2-[[(2S,3S)-3-methyl-2-[[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butanoic acid
• PubChem CID: 122447464
• Molecular Formula: C35H50N4O8
• Molecular Weight: 654.81 g/mol
• Exact Mass: 654.36
• IUPAC Name: 3-methyl-2-[[(2S,3S)-3-methyl-2-[[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)CC(NC(=O)OCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C35H50N4O8/c1-8-23(4)30(31(41)39-29(22(2)3)32(42)43)38-28(40)20-27(36-33(44)46-21-25-17-13-10-14-18-25)26(19-24-15-11-9-12-16-24)37-34(45)47-35(5,6)7/h9-18,22-23,26-27,29-30H,8,19-21H2,1-7H3,(H,36,44)(H,37,45)(H,38,40)(H,39,41)(H,42,43)/t23-,26-,27?,29?,30-/m0/s1
• InChIKey: LBYZFPJKGUYQAW-ARINFJLDSA-N
• XLogP: 4.56
• TPSA: 172.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.81
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(2S,3S)-3-methyl-2-[[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butanoic acid?

The IUPAC name of 3-methyl-2-[[(2S,3S)-3-methyl-2-[[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butanoic acid (CID 122447464) is 3-methyl-2-[[(2S,3S)-3-methyl-2-[[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butanoic acid.

What is the SMILES notation for 3-methyl-2-[[(2S,3S)-3-methyl-2-[[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butanoic acid?

The canonical SMILES for 3-methyl-2-[[(2S,3S)-3-methyl-2-[[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butanoic acid is CC[C@H](C)[C@H](NC(=O)CC(NC(=O)OCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(C(=O)O)C(C)C.

What is the InChIKey of 3-methyl-2-[[(2S,3S)-3-methyl-2-[[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butanoic acid?

The InChIKey is LBYZFPJKGUYQAW-ARINFJLDSA-N. The full InChI is InChI=1S/C35H50N4O8/c1-8-23(4)30(31(41)39-29(22(2)3)32(42)43)38-28(40)20-27(36-33(44)46-21-25-17-13-10-14-18-25)26(19-24-15-11-9-12-16-24)37-34(45)47-35(5,6)7/h9-18,22-23,26-27,29-30H,8,19-21H2,1-7H3,(H,36,44)(H,37,45)(H,38,40)(H,39,41)(H,42,43)/t23-,26-,27?,29?,30-/m0/s1.

What are the key properties of 3-methyl-2-[[(2S,3S)-3-methyl-2-[[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butanoic acid?

3-methyl-2-[[(2S,3S)-3-methyl-2-[[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butanoic acid has a molecular weight of 654.81 g/mol, XLogP of 4.56, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[[(2S,3S)-3-methyl-2-[[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butanoic acid is sourced from PubChem (CID 122447464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).