(3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C35H58N12O14S2 — CID 102369413

About (3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 102369413) has the molecular formula C35H58N12O14S2 and a molecular weight of 935.05 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 102369413
• Molecular Formula: C35H58N12O14S2
• Molecular Weight: 935.05 g/mol
• Exact Mass: 934.36
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(N)=O
• InChI: InChI=1S/C35H58N12O14S2/c1-6-14(4)27(47-32(58)19(10-25(52)53)44-34(60)26(13(2)3)46-33(59)21(12-63)40-15(5)48)35(61)43-18(9-24(38)51)30(56)41-16(7-22(36)49)29(55)42-17(8-23(37)50)31(57)45-20(11-62)28(39)54/h13-14,16-21,26-27,62-63H,6-12H2,1-5H3,(H2,36,49)(H2,37,50)(H2,38,51)(H2,39,54)(H,40,48)(H,41,56)(H,42,55)(H,43,61)(H,44,60)(H,45,57)(H,46,59)(H,47,58)(H,52,53)/t14-,16-,17-,18-,19-,20-,21-,26-,27-/m0/s1
• InChIKey: CWCPBBZVUALKSD-HFOKRWRUSA-N
• XLogP: -6.97
• TPSA: 442.46 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.05
LogP ≤ 5	-6.97
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 (3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 102369413) is (3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(N)=O.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is CWCPBBZVUALKSD-HFOKRWRUSA-N. The full InChI is InChI=1S/C35H58N12O14S2/c1-6-14(4)27(47-32(58)19(10-25(52)53)44-34(60)26(13(2)3)46-33(59)21(12-63)40-15(5)48)35(61)43-18(9-24(38)51)30(56)41-16(7-22(36)49)29(55)42-17(8-23(37)50)31(57)45-20(11-62)28(39)54/h13-14,16-21,26-27,62-63H,6-12H2,1-5H3,(H2,36,49)(H2,37,50)(H2,38,51)(H2,39,54)(H,40,48)(H,41,56)(H,42,55)(H,43,61)(H,44,60)(H,45,57)(H,46,59)(H,47,58)(H,52,53)/t14-,16-,17-,18-,19-,20-,21-,26-,27-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 935.05 g/mol, XLogP of -6.97, 29 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 102369413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).