(3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-methyl-2-(4-sulfooxybutylcarbamoylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid

C38H53N7O12S — CID 90665518

About (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-methyl-2-(4-sulfooxybutylcarbamoylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid

(3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-methyl-2-(4-sulfooxybutylcarbamoylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid (PubChem CID 90665518) has the molecular formula C38H53N7O12S and a molecular weight of 831.95 g/mol. Its IUPAC name is (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-methyl-2-(4-sulfooxybutylcarbamoylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-methyl-2-(4-sulfooxybutylcarbamoylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 90665518
• Molecular Formula: C38H53N7O12S
• Molecular Weight: 831.95 g/mol
• Exact Mass: 831.35
• IUPAC Name: (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-methyl-2-(4-sulfooxybutylcarbamoylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)C[C@H](NC(=O)NCCCCOS(=O)(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
• InChI: InChI=1S/C38H53N7O12S/c1-24(2)20-30(44-38(53)40-17-9-10-19-57-58(54,55)56)37(52)45-18-11-16-31(45)36(51)43-29(22-26-14-7-4-8-15-26)35(50)42-28(21-25-12-5-3-6-13-25)34(49)41-27(33(39)48)23-32(46)47/h3-8,12-15,24,27-31H,9-11,16-23H2,1-2H3,(H2,39,48)(H,41,49)(H,42,50)(H,43,51)(H,46,47)(H2,40,44,53)(H,54,55,56)/t27-,28-,29-,30-,31-/m0/s1
• InChIKey: RBOUAEHYBVNMCR-QKUYTOGTSA-N
• XLogP: 0.19
• TPSA: 292.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.95
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-methyl-2-(4-sulfooxybutylcarbamoylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-methyl-2-(4-sulfooxybutylcarbamoylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid (CID 90665518) is (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-methyl-2-(4-sulfooxybutylcarbamoylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-methyl-2-(4-sulfooxybutylcarbamoylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-methyl-2-(4-sulfooxybutylcarbamoylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid is CC(C)C[C@H](NC(=O)NCCCCOS(=O)(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(N)=O.

What is the InChIKey of (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-methyl-2-(4-sulfooxybutylcarbamoylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid?

The InChIKey is RBOUAEHYBVNMCR-QKUYTOGTSA-N. The full InChI is InChI=1S/C38H53N7O12S/c1-24(2)20-30(44-38(53)40-17-9-10-19-57-58(54,55)56)37(52)45-18-11-16-31(45)36(51)43-29(22-26-14-7-4-8-15-26)35(50)42-28(21-25-12-5-3-6-13-25)34(49)41-27(33(39)48)23-32(46)47/h3-8,12-15,24,27-31H,9-11,16-23H2,1-2H3,(H2,39,48)(H,41,49)(H,42,50)(H,43,51)(H,46,47)(H2,40,44,53)(H,54,55,56)/t27-,28-,29-,30-,31-/m0/s1.

What are the key properties of (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-methyl-2-(4-sulfooxybutylcarbamoylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid?

(3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-methyl-2-(4-sulfooxybutylcarbamoylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 831.95 g/mol, XLogP of 0.19, 23 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-methyl-2-(4-sulfooxybutylcarbamoylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 90665518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).