(2S)-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid

C43H41N3O8S — CID 66557882

About (2S)-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid

(2S)-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 66557882) has the molecular formula C43H41N3O8S and a molecular weight of 759.88 g/mol. Its IUPAC name is (2S)-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
• PubChem CID: 66557882
• Molecular Formula: C43H41N3O8S
• Molecular Weight: 759.88 g/mol
• Exact Mass: 759.26
• IUPAC Name: (2S)-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
• SMILES: O=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C(=O)O)c1ccccc1
• InChI: InChI=1S/C43H41N3O8S/c47-37(27-26-35(40(49)50)45-42(53)54-28-30-16-6-1-7-17-30)44-36(39(48)46-38(41(51)52)31-18-8-2-9-19-31)29-55-43(32-20-10-3-11-21-32,33-22-12-4-13-23-33)34-24-14-5-15-25-34/h1-25,35-36,38H,26-29H2,(H,44,47)(H,45,53)(H,46,48)(H,49,50)(H,51,52)/t35-,36-,38+/m0/s1
• InChIKey: RPWXETUQKJPEOY-CYAOVYSGSA-N
• XLogP: 6.30
• TPSA: 171.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.88
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?

The IUPAC name of (2S)-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid (CID 66557882) is (2S)-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid.

What is the SMILES notation for (2S)-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?

The canonical SMILES for (2S)-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid is O=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C(=O)O)c1ccccc1.

What is the InChIKey of (2S)-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?

The InChIKey is RPWXETUQKJPEOY-CYAOVYSGSA-N. The full InChI is InChI=1S/C43H41N3O8S/c47-37(27-26-35(40(49)50)45-42(53)54-28-30-16-6-1-7-17-30)44-36(39(48)46-38(41(51)52)31-18-8-2-9-19-31)29-55-43(32-20-10-3-11-21-32,33-22-12-4-13-23-33)34-24-14-5-15-25-34/h1-25,35-36,38H,26-29H2,(H,44,47)(H,45,53)(H,46,48)(H,49,50)(H,51,52)/t35-,36-,38+/m0/s1.

What are the key properties of (2S)-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?

(2S)-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 759.88 g/mol, XLogP of 6.30, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 66557882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).