(3S,4S)-4-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-1-methylpyrrolidine-3-carboxamide

C34H64N6O6S — CID 11468096

IUPAC(3S,4S)-4-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-1-methylpyrrolidine-3-carboxamide
SMILESCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CN(C)C[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
InChIInChI=1S/C34H64N6O6S/c1-11-12-14-35-34(46)29(22(6)7)39-31(43)25-19-40(9)18-24(25)30(42)27(16-20(2)3)38-32(44)26(13-15-47-10)37-33(45)28(17-21(4)5)36-23(8)41/h20-22,24-30,42H,11-19H2,1-10H3,(H,35,46)(H,36,41)(H,37,45)(H,38,44)(H,39,43)/t24-,25-,26+,27+,28+,29+,30+/m1/s1
InChIKeyHLOFNAVESBZXMZ-WKXXOEGVSA-N
MW684.99 g/mol
LogP1.90
Rot. Bonds21

About (3S,4S)-4-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-1-methylpyrrolidine-3-carboxamide

(3S,4S)-4-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-1-methylpyrrolidine-3-carboxamide (PubChem CID 11468096) has the molecular formula C34H64N6O6S and a molecular weight of 684.99 g/mol. Its IUPAC name is (3S,4S)-4-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-1-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-1-methylpyrrolidine-3-carboxamide
PubChem CID11468096
Molecular FormulaC34H64N6O6S
Molecular Weight684.99 g/mol
Exact Mass684.46
IUPAC Name(3S,4S)-4-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-1-methylpyrrolidine-3-carboxamide
SMILESCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CN(C)C[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
InChIInChI=1S/C34H64N6O6S/c1-11-12-14-35-34(46)29(22(6)7)39-31(43)25-19-40(9)18-24(25)30(42)27(16-20(2)3)38-32(44)26(13-15-47-10)37-33(45)28(17-21(4)5)36-23(8)41/h20-22,24-30,42H,11-19H2,1-10H3,(H,35,46)(H,36,41)(H,37,45)(H,38,44)(H,39,43)/t24-,25-,26+,27+,28+,29+,30+/m1/s1
InChIKeyHLOFNAVESBZXMZ-WKXXOEGVSA-N
XLogP1.90
TPSA168.97 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.99
LogP ≤ 51.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S,4S)-4-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-1-methylpyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-1-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-1-methylpyrrolidine-3-carboxamide (CID 11468096) is (3S,4S)-4-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-1-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-1-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-1-methylpyrrolidine-3-carboxamide is CCCCNC(=O)[C@@H](NC(=O)[C@@H]1CN(C)C[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C.
What is the InChIKey of (3S,4S)-4-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-1-methylpyrrolidine-3-carboxamide?
The InChIKey is HLOFNAVESBZXMZ-WKXXOEGVSA-N. The full InChI is InChI=1S/C34H64N6O6S/c1-11-12-14-35-34(46)29(22(6)7)39-31(43)25-19-40(9)18-24(25)30(42)27(16-20(2)3)38-32(44)26(13-15-47-10)37-33(45)28(17-21(4)5)36-23(8)41/h20-22,24-30,42H,11-19H2,1-10H3,(H,35,46)(H,36,41)(H,37,45)(H,38,44)(H,39,43)/t24-,25-,26+,27+,28+,29+,30+/m1/s1.
What are the key properties of (3S,4S)-4-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-1-methylpyrrolidine-3-carboxamide?
(3S,4S)-4-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-1-methylpyrrolidine-3-carboxamide has a molecular weight of 684.99 g/mol, XLogP of 1.90, 21 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(1S,2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-hydroxy-4-methylpentyl]-N-[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-1-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 11468096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).