(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]pentanedioic acid

C43H74N10O16S — CID 10235160

About (2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]pentanedioic acid (PubChem CID 10235160) has the molecular formula C43H74N10O16S and a molecular weight of 1019.19 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
• PubChem CID: 10235160
• Molecular Formula: C43H74N10O16S
• Molecular Weight: 1019.19 g/mol
• Exact Mass: 1018.50
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C43H74N10O16S/c1-7-23(6)35(53-41(66)34(22(4)5)52-38(63)26(12-15-32(57)58)48-40(65)29(20-70)51-36(61)24(45)10-8-9-17-44)42(67)49-25(11-14-31(55)56)37(62)46-19-30(54)47-28(18-21(2)3)39(64)50-27(43(68)69)13-16-33(59)60/h21-29,34-35,70H,7-20,44-45H2,1-6H3,(H,46,62)(H,47,54)(H,48,65)(H,49,67)(H,50,64)(H,51,61)(H,52,63)(H,53,66)(H,55,56)(H,57,58)(H,59,60)(H,68,69)/t23-,24-,25-,26-,27-,28-,29-,34-,35-/m0/s1
• InChIKey: PSXHOEKOCZITCZ-KUMVYFBMSA-N
• XLogP: -2.69
• TPSA: 434.04 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 36
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.19
LogP ≤ 5	-2.69
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]pentanedioic acid (CID 10235160) is (2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]pentanedioic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?

The InChIKey is PSXHOEKOCZITCZ-KUMVYFBMSA-N. The full InChI is InChI=1S/C43H74N10O16S/c1-7-23(6)35(53-41(66)34(22(4)5)52-38(63)26(12-15-32(57)58)48-40(65)29(20-70)51-36(61)24(45)10-8-9-17-44)42(67)49-25(11-14-31(55)56)37(62)46-19-30(54)47-28(18-21(2)3)39(64)50-27(43(68)69)13-16-33(59)60/h21-29,34-35,70H,7-20,44-45H2,1-6H3,(H,46,62)(H,47,54)(H,48,65)(H,49,67)(H,50,64)(H,51,61)(H,52,63)(H,53,66)(H,55,56)(H,57,58)(H,59,60)(H,68,69)/t23-,24-,25-,26-,27-,28-,29-,34-,35-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?

(2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]pentanedioic acid has a molecular weight of 1019.19 g/mol, XLogP of -2.69, 36 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[[(2S)-4-carboxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 10235160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).