(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-1-[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid

C26H43N5O8S2 — CID 56947907

About (2S)-2-[[2-[[(2S,3S)-2-[[(2S)-1-[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-1-[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 56947907) has the molecular formula C26H43N5O8S2 and a molecular weight of 617.79 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S,3S)-2-[[(2S)-1-[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S,3S)-2-[[(2S)-1-[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 56947907
• Molecular Formula: C26H43N5O8S2
• Molecular Weight: 617.79 g/mol
• Exact Mass: 617.26
• IUPAC Name: (2S)-2-[[2-[[(2S,3S)-2-[[(2S)-1-[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CCCCC1CCSS1)C(=O)NCC(=O)N[C@@H](CO)C(=O)O
• InChI: InChI=1S/C26H43N5O8S2/c1-3-16(2)23(25(37)28-13-21(34)29-18(15-32)26(38)39)30-24(36)19-8-6-11-31(19)22(35)14-27-20(33)9-5-4-7-17-10-12-40-41-17/h16-19,23,32H,3-15H2,1-2H3,(H,27,33)(H,28,37)(H,29,34)(H,30,36)(H,38,39)/t16-,17?,18-,19-,23-/m0/s1
• InChIKey: RJSFJTOIDFFLSN-JCBHSUHZSA-N
• XLogP: 0.02
• TPSA: 194.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.79
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S,3S)-2-[[(2S)-1-[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[2-[[(2S,3S)-2-[[(2S)-1-[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid (CID 56947907) is (2S)-2-[[2-[[(2S,3S)-2-[[(2S)-1-[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S,3S)-2-[[(2S)-1-[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S,3S)-2-[[(2S)-1-[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CCCCC1CCSS1)C(=O)NCC(=O)N[C@@H](CO)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[(2S,3S)-2-[[(2S)-1-[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?

The InChIKey is RJSFJTOIDFFLSN-JCBHSUHZSA-N. The full InChI is InChI=1S/C26H43N5O8S2/c1-3-16(2)23(25(37)28-13-21(34)29-18(15-32)26(38)39)30-24(36)19-8-6-11-31(19)22(35)14-27-20(33)9-5-4-7-17-10-12-40-41-17/h16-19,23,32H,3-15H2,1-2H3,(H,27,33)(H,28,37)(H,29,34)(H,30,36)(H,38,39)/t16-,17?,18-,19-,23-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S,3S)-2-[[(2S)-1-[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?

(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-1-[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 617.79 g/mol, XLogP of 0.02, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S,3S)-2-[[(2S)-1-[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 56947907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).