3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(2S,3S)-3-methyl-1-oxo-1-(2-sulfanylethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamoyl]-5-sulfobenzoic acid

C35H46N5O18PS2 — CID 100973465

About 3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(2S,3S)-3-methyl-1-oxo-1-(2-sulfanylethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamoyl]-5-sulfobenzoic acid

3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(2S,3S)-3-methyl-1-oxo-1-(2-sulfanylethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamoyl]-5-sulfobenzoic acid (PubChem CID 100973465) has the molecular formula C35H46N5O18PS2 and a molecular weight of 919.88 g/mol. Its IUPAC name is 3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(2S,3S)-3-methyl-1-oxo-1-(2-sulfanylethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamoyl]-5-sulfobenzoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(2S,3S)-3-methyl-1-oxo-1-(2-sulfanylethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamoyl]-5-sulfobenzoic acid
• PubChem CID: 100973465
• Molecular Formula: C35H46N5O18PS2
• Molecular Weight: 919.88 g/mol
• Exact Mass: 919.20
• IUPAC Name: 3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(2S,3S)-3-methyl-1-oxo-1-(2-sulfanylethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamoyl]-5-sulfobenzoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1)C(=O)NCCS
• InChI: InChI=1S/C35H46N5O18PS2/c1-3-18(2)29(34(49)36-12-13-60)40-32(47)25(9-11-28(43)44)37-31(46)24(8-10-27(41)42)38-33(48)26(14-19-4-6-22(7-5-19)58-59(52,53)54)39-30(45)20-15-21(35(50)51)17-23(16-20)61(55,56)57/h4-7,15-18,24-26,29,60H,3,8-14H2,1-2H3,(H,36,49)(H,37,46)(H,38,48)(H,39,45)(H,40,47)(H,41,42)(H,43,44)(H,50,51)(H2,52,53,54)(H,55,56,57)/t18-,24-,25-,26-,29-/m0/s1
• InChIKey: VCKGHFYIEZOSDV-SYMXZGTKSA-N
• XLogP: -0.28
• TPSA: 378.53 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.88
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(2S,3S)-3-methyl-1-oxo-1-(2-sulfanylethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamoyl]-5-sulfobenzoic acid?

The IUPAC name of 3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(2S,3S)-3-methyl-1-oxo-1-(2-sulfanylethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamoyl]-5-sulfobenzoic acid (CID 100973465) is 3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(2S,3S)-3-methyl-1-oxo-1-(2-sulfanylethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamoyl]-5-sulfobenzoic acid.

What is the SMILES notation for 3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(2S,3S)-3-methyl-1-oxo-1-(2-sulfanylethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamoyl]-5-sulfobenzoic acid?

The canonical SMILES for 3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(2S,3S)-3-methyl-1-oxo-1-(2-sulfanylethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamoyl]-5-sulfobenzoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1)C(=O)NCCS.

What is the InChIKey of 3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(2S,3S)-3-methyl-1-oxo-1-(2-sulfanylethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamoyl]-5-sulfobenzoic acid?

The InChIKey is VCKGHFYIEZOSDV-SYMXZGTKSA-N. The full InChI is InChI=1S/C35H46N5O18PS2/c1-3-18(2)29(34(49)36-12-13-60)40-32(47)25(9-11-28(43)44)37-31(46)24(8-10-27(41)42)38-33(48)26(14-19-4-6-22(7-5-19)58-59(52,53)54)39-30(45)20-15-21(35(50)51)17-23(16-20)61(55,56)57/h4-7,15-18,24-26,29,60H,3,8-14H2,1-2H3,(H,36,49)(H,37,46)(H,38,48)(H,39,45)(H,40,47)(H,41,42)(H,43,44)(H,50,51)(H2,52,53,54)(H,55,56,57)/t18-,24-,25-,26-,29-/m0/s1.

What are the key properties of 3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(2S,3S)-3-methyl-1-oxo-1-(2-sulfanylethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamoyl]-5-sulfobenzoic acid?

3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(2S,3S)-3-methyl-1-oxo-1-(2-sulfanylethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamoyl]-5-sulfobenzoic acid has a molecular weight of 919.88 g/mol, XLogP of -0.28, 25 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(2S,3S)-3-methyl-1-oxo-1-(2-sulfanylethylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamoyl]-5-sulfobenzoic acid is sourced from PubChem (CID 100973465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).