(2R)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid

C48H63N5O12S — CID 175905158

About (2R)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 175905158) has the molecular formula C48H63N5O12S and a molecular weight of 934.12 g/mol. Its IUPAC name is (2R)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 175905158
• Molecular Formula: C48H63N5O12S
• Molecular Weight: 934.12 g/mol
• Exact Mass: 933.42
• IUPAC Name: (2R)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C48H63N5O12S/c1-45(2,3)63-38(55)26-25-33(40(57)51-36(29-66)43(60)61)49-42(59)35(28-39(56)64-46(4,5)6)50-41(58)34(52-44(62)65-47(7,8)9)27-37(54)53-48(30-19-13-10-14-20-30,31-21-15-11-16-22-31)32-23-17-12-18-24-32/h10-24,33-36,66H,25-29H2,1-9H3,(H,49,59)(H,50,58)(H,51,57)(H,52,62)(H,53,54)(H,60,61)/t33-,34-,35-,36-/m0/s1
• InChIKey: CDLRSHIUQFNDEL-ZYADHFCISA-N
• XLogP: 4.70
• TPSA: 244.63 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.12
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid (CID 175905158) is (2R)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid is CC(C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is CDLRSHIUQFNDEL-ZYADHFCISA-N. The full InChI is InChI=1S/C48H63N5O12S/c1-45(2,3)63-38(55)26-25-33(40(57)51-36(29-66)43(60)61)49-42(59)35(28-39(56)64-46(4,5)6)50-41(58)34(52-44(62)65-47(7,8)9)27-37(54)53-48(30-19-13-10-14-20-30,31-21-15-11-16-22-31)32-23-17-12-18-24-32/h10-24,33-36,66H,25-29H2,1-9H3,(H,49,59)(H,50,58)(H,51,57)(H,52,62)(H,53,54)(H,60,61)/t33-,34-,35-,36-/m0/s1.

What are the key properties of (2R)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid?

(2R)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 934.12 g/mol, XLogP of 4.70, 20 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 175905158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).