(3S,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylsulfamoylamino)-3-phenylpropanoyl]amino]-6-(methylcarbamothioylamino)hexanoyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide

C32H57N7O6S2 — CID 15018015

IUPAC(3S,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylsulfamoylamino)-3-phenylpropanoyl]amino]-6-(methylcarbamothioylamino)hexanoyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide
SMILESCC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=S)NC)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N(C)C
InChIInChI=1S/C32H57N7O6S2/c1-8-23(4)21-35-29(41)20-28(40)26(18-22(2)3)37-30(42)25(16-12-13-17-34-32(46)33-5)36-31(43)27(38-47(44,45)39(6)7)19-24-14-10-9-11-15-24/h9-11,14-15,22-23,25-28,38,40H,8,12-13,16-21H2,1-7H3,(H,35,41)(H,36,43)(H,37,42)(H2,33,34,46)/t23-,25-,26-,27-,28-/m0/s1
InChIKeyGBPRCFWBWHGSJH-BLVAWXTGSA-N
MW699.99 g/mol
LogP1.19
Rot. Bonds22

About (3S,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylsulfamoylamino)-3-phenylpropanoyl]amino]-6-(methylcarbamothioylamino)hexanoyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide

(3S,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylsulfamoylamino)-3-phenylpropanoyl]amino]-6-(methylcarbamothioylamino)hexanoyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide (PubChem CID 15018015) has the molecular formula C32H57N7O6S2 and a molecular weight of 699.99 g/mol. Its IUPAC name is (3S,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylsulfamoylamino)-3-phenylpropanoyl]amino]-6-(methylcarbamothioylamino)hexanoyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide.

Molecular Properties

Compound Name(3S,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylsulfamoylamino)-3-phenylpropanoyl]amino]-6-(methylcarbamothioylamino)hexanoyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide
PubChem CID15018015
Molecular FormulaC32H57N7O6S2
Molecular Weight699.99 g/mol
Exact Mass699.38
IUPAC Name(3S,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylsulfamoylamino)-3-phenylpropanoyl]amino]-6-(methylcarbamothioylamino)hexanoyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide
SMILESCC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=S)NC)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N(C)C
InChIInChI=1S/C32H57N7O6S2/c1-8-23(4)21-35-29(41)20-28(40)26(18-22(2)3)37-30(42)25(16-12-13-17-34-32(46)33-5)36-31(43)27(38-47(44,45)39(6)7)19-24-14-10-9-11-15-24/h9-11,14-15,22-23,25-28,38,40H,8,12-13,16-21H2,1-7H3,(H,35,41)(H,36,43)(H,37,42)(H2,33,34,46)/t23-,25-,26-,27-,28-/m0/s1
InChIKeyGBPRCFWBWHGSJH-BLVAWXTGSA-N
XLogP1.19
TPSA181.00 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.99
LogP ≤ 51.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylsulfamoylamino)-3-phenylpropanoyl]amino]-6-(methylcarbamothioylamino)hexanoyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide with MolForge

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Related Compounds

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Polymyxin B Nonapeptide
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CID 44322086
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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylsulfamoylamino)-3-phenylpropanoyl]amino]-6-(methylcarbamothioylamino)hexanoyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide?
The IUPAC name of (3S,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylsulfamoylamino)-3-phenylpropanoyl]amino]-6-(methylcarbamothioylamino)hexanoyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide (CID 15018015) is (3S,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylsulfamoylamino)-3-phenylpropanoyl]amino]-6-(methylcarbamothioylamino)hexanoyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide.
What is the SMILES notation for (3S,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylsulfamoylamino)-3-phenylpropanoyl]amino]-6-(methylcarbamothioylamino)hexanoyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide?
The canonical SMILES for (3S,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylsulfamoylamino)-3-phenylpropanoyl]amino]-6-(methylcarbamothioylamino)hexanoyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide is CC[C@H](C)CNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=S)NC)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N(C)C.
What is the InChIKey of (3S,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylsulfamoylamino)-3-phenylpropanoyl]amino]-6-(methylcarbamothioylamino)hexanoyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide?
The InChIKey is GBPRCFWBWHGSJH-BLVAWXTGSA-N. The full InChI is InChI=1S/C32H57N7O6S2/c1-8-23(4)21-35-29(41)20-28(40)26(18-22(2)3)37-30(42)25(16-12-13-17-34-32(46)33-5)36-31(43)27(38-47(44,45)39(6)7)19-24-14-10-9-11-15-24/h9-11,14-15,22-23,25-28,38,40H,8,12-13,16-21H2,1-7H3,(H,35,41)(H,36,43)(H,37,42)(H2,33,34,46)/t23-,25-,26-,27-,28-/m0/s1.
What are the key properties of (3S,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylsulfamoylamino)-3-phenylpropanoyl]amino]-6-(methylcarbamothioylamino)hexanoyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide?
(3S,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylsulfamoylamino)-3-phenylpropanoyl]amino]-6-(methylcarbamothioylamino)hexanoyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide has a molecular weight of 699.99 g/mol, XLogP of 1.19, 22 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylsulfamoylamino)-3-phenylpropanoyl]amino]-6-(methylcarbamothioylamino)hexanoyl]amino]-3-hydroxy-6-methyl-N-[(2S)-2-methylbutyl]heptanamide is sourced from PubChem (CID 15018015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).