(2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pentanediamide

C23H40N8O7S — CID 10281524

About (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pentanediamide

(2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pentanediamide (PubChem CID 10281524) has the molecular formula C23H40N8O7S and a molecular weight of 572.69 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pentanediamide
• PubChem CID: 10281524
• Molecular Formula: C23H40N8O7S
• Molecular Weight: 572.69 g/mol
• Exact Mass: 572.27
• IUPAC Name: (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pentanediamide
• SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(N)=O
• InChI: InChI=1S/C23H40N8O7S/c1-3-11(2)18(26)22(37)28-12(6-7-16(24)32)20(35)29-13(9-17(25)33)21(36)30-14(10-39)23(38)31-8-4-5-15(31)19(27)34/h11-15,18,39H,3-10,26H2,1-2H3,(H2,24,32)(H2,25,33)(H2,27,34)(H,28,37)(H,29,35)(H,30,36)/t11-,12-,13-,14-,15-,18-/m0/s1
• InChIKey: ITLFQYMBQFBPDS-XFEXQEHJSA-N
• XLogP: -3.64
• TPSA: 262.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.69
LogP ≤ 5	-3.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pentanediamide (CID 10281524) is (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pentanediamide is CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(N)=O.

What is the InChIKey of (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pentanediamide?

The InChIKey is ITLFQYMBQFBPDS-XFEXQEHJSA-N. The full InChI is InChI=1S/C23H40N8O7S/c1-3-11(2)18(26)22(37)28-12(6-7-16(24)32)20(35)29-13(9-17(25)33)21(36)30-14(10-39)23(38)31-8-4-5-15(31)19(27)34/h11-15,18,39H,3-10,26H2,1-2H3,(H2,24,32)(H2,25,33)(H2,27,34)(H,28,37)(H,29,35)(H,30,36)/t11-,12-,13-,14-,15-,18-/m0/s1.

What are the key properties of (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pentanediamide?

(2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pentanediamide has a molecular weight of 572.69 g/mol, XLogP of -3.64, 16 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pentanediamide is sourced from PubChem (CID 10281524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).