(4S)-4-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C41H69N9O17S — CID 10170295

About (4S)-4-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 10170295) has the molecular formula C41H69N9O17S and a molecular weight of 992.12 g/mol. Its IUPAC name is (4S)-4-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 10170295
• Molecular Formula: C41H69N9O17S
• Molecular Weight: 992.12 g/mol
• Exact Mass: 991.45
• IUPAC Name: (4S)-4-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CS)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C41H69N9O17S/c1-18(2)14-26(47-34(59)22(42)17-68)35(60)43-16-28(52)44-23(8-11-29(53)54)36(61)45-24(9-12-30(55)56)37(62)49-32(20(5)6)40(65)48-27(15-19(3)4)39(64)46-25(10-13-31(57)58)38(63)50-33(21(7)51)41(66)67/h18-27,32-33,51,68H,8-17,42H2,1-7H3,(H,43,60)(H,44,52)(H,45,61)(H,46,64)(H,47,59)(H,48,65)(H,49,62)(H,50,63)(H,53,54)(H,55,56)(H,57,58)(H,66,67)/t21-,22+,23+,24+,25+,26+,27+,32+,33+/m1/s1
• InChIKey: WYYBQIIRIPDILE-PODTXMCOSA-N
• XLogP: -3.44
• TPSA: 428.25 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 33
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.12
LogP ≤ 5	-3.44
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 10170295) is (4S)-4-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CS)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O.

What is the InChIKey of (4S)-4-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is WYYBQIIRIPDILE-PODTXMCOSA-N. The full InChI is InChI=1S/C41H69N9O17S/c1-18(2)14-26(47-34(59)22(42)17-68)35(60)43-16-28(52)44-23(8-11-29(53)54)36(61)45-24(9-12-30(55)56)37(62)49-32(20(5)6)40(65)48-27(15-19(3)4)39(64)46-25(10-13-31(57)58)38(63)50-33(21(7)51)41(66)67/h18-27,32-33,51,68H,8-17,42H2,1-7H3,(H,43,60)(H,44,52)(H,45,61)(H,46,64)(H,47,59)(H,48,65)(H,49,62)(H,50,63)(H,53,54)(H,55,56)(H,57,58)(H,66,67)/t21-,22+,23+,24+,25+,26+,27+,32+,33+/m1/s1.

What are the key properties of (4S)-4-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 992.12 g/mol, XLogP of -3.44, 33 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10170295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).