2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(1S)-2-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-carboxy-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]amino]-3-oxopropyl]propanedioic acid

C42H52N6O17S — CID 5271041

About 2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(1S)-2-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-carboxy-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]amino]-3-oxopropyl]propanedioic acid

2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(1S)-2-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-carboxy-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]amino]-3-oxopropyl]propanedioic acid (PubChem CID 5271041) has the molecular formula C42H52N6O17S and a molecular weight of 944.97 g/mol. Its IUPAC name is 2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(1S)-2-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-carboxy-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]amino]-3-oxopropyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(1S)-2-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-carboxy-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]amino]-3-oxopropyl]propanedioic acid
• PubChem CID: 5271041
• Molecular Formula: C42H52N6O17S
• Molecular Weight: 944.97 g/mol
• Exact Mass: 944.31
• IUPAC Name: 2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(1S)-2-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-carboxy-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]amino]-3-oxopropyl]propanedioic acid
• SMILES: CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(C(=O)O)C(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)C(=O)O)c1cccc2ccccc12
• InChI: InChI=1S/C42H52N6O17S/c1-20(49)43-29(18-32(52)53)37(57)46-28(17-25(40(60)61)41(62)63)38(58)48-33(24-13-7-11-22-10-5-6-12-23(22)24)39(59)44-26(14-15-31(50)51)35(55)45-27(16-21-8-3-2-4-9-21)36(56)47-30(19-66)34(54)42(64)65/h5-7,10-13,21,25-30,33,66H,2-4,8-9,14-19H2,1H3,(H,43,49)(H,44,59)(H,45,55)(H,46,57)(H,47,56)(H,48,58)(H,50,51)(H,52,53)(H,60,61)(H,62,63)(H,64,65)/t26-,27-,28+,29-,30-,33-/m0/s1
• InChIKey: LCZCRQAXQDQTMX-YBFSCQBFSA-N
• XLogP: -0.49
• TPSA: 378.17 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.97
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(1S)-2-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-carboxy-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]amino]-3-oxopropyl]propanedioic acid?

The IUPAC name of 2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(1S)-2-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-carboxy-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]amino]-3-oxopropyl]propanedioic acid (CID 5271041) is 2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(1S)-2-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-carboxy-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]amino]-3-oxopropyl]propanedioic acid.

What is the SMILES notation for 2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(1S)-2-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-carboxy-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]amino]-3-oxopropyl]propanedioic acid?

The canonical SMILES for 2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(1S)-2-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-carboxy-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]amino]-3-oxopropyl]propanedioic acid is CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(C(=O)O)C(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)C(=O)O)c1cccc2ccccc12.

What is the InChIKey of 2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(1S)-2-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-carboxy-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]amino]-3-oxopropyl]propanedioic acid?

The InChIKey is LCZCRQAXQDQTMX-YBFSCQBFSA-N. The full InChI is InChI=1S/C42H52N6O17S/c1-20(49)43-29(18-32(52)53)37(57)46-28(17-25(40(60)61)41(62)63)38(58)48-33(24-13-7-11-22-10-5-6-12-23(22)24)39(59)44-26(14-15-31(50)51)35(55)45-27(16-21-8-3-2-4-9-21)36(56)47-30(19-66)34(54)42(64)65/h5-7,10-13,21,25-30,33,66H,2-4,8-9,14-19H2,1H3,(H,43,49)(H,44,59)(H,45,55)(H,46,57)(H,47,56)(H,48,58)(H,50,51)(H,52,53)(H,60,61)(H,62,63)(H,64,65)/t26-,27-,28+,29-,30-,33-/m0/s1.

What are the key properties of 2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(1S)-2-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-carboxy-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]amino]-3-oxopropyl]propanedioic acid?

2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(1S)-2-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-carboxy-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]amino]-3-oxopropyl]propanedioic acid has a molecular weight of 944.97 g/mol, XLogP of -0.49, 26 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(1S)-2-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-carboxy-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]amino]-3-oxopropyl]propanedioic acid is sourced from PubChem (CID 5271041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).