(2S,3S)-N-[(2S)-1-[[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-[methyl(methylsulfanyl)amino]pentanamide

C23H45N3O3S — CID 154954338

IUPAC(2S,3S)-N-[(2S)-1-[[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-[methyl(methylsulfanyl)amino]pentanamide
SMILESCC[C@H](C)[C@@H](C(=O)N[C@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)C(C)C)C(C)C)N(C)SC
InChIInChI=1S/C23H45N3O3S/c1-12-17(8)20(26(10)30-11)22(28)24-19(15(4)5)23(29)25(9)18(13-14(2)3)21(27)16(6)7/h14-20H,12-13H2,1-11H3,(H,24,28)/t17-,18-,19-,20-/m0/s1
InChIKeySPDYUHBTRNITAG-MUGJNUQGSA-N
MW443.70 g/mol
LogP3.85
Rot. Bonds13

About (2S,3S)-N-[(2S)-1-[[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-[methyl(methylsulfanyl)amino]pentanamide

(2S,3S)-N-[(2S)-1-[[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-[methyl(methylsulfanyl)amino]pentanamide (PubChem CID 154954338) has the molecular formula C23H45N3O3S and a molecular weight of 443.70 g/mol. Its IUPAC name is (2S,3S)-N-[(2S)-1-[[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-[methyl(methylsulfanyl)amino]pentanamide.

Molecular Properties

Compound Name(2S,3S)-N-[(2S)-1-[[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-[methyl(methylsulfanyl)amino]pentanamide
PubChem CID154954338
Molecular FormulaC23H45N3O3S
Molecular Weight443.70 g/mol
Exact Mass443.32
IUPAC Name(2S,3S)-N-[(2S)-1-[[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-[methyl(methylsulfanyl)amino]pentanamide
SMILESCC[C@H](C)[C@@H](C(=O)N[C@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)C(C)C)C(C)C)N(C)SC
InChIInChI=1S/C23H45N3O3S/c1-12-17(8)20(26(10)30-11)22(28)24-19(15(4)5)23(29)25(9)18(13-14(2)3)21(27)16(6)7/h14-20H,12-13H2,1-11H3,(H,24,28)/t17-,18-,19-,20-/m0/s1
InChIKeySPDYUHBTRNITAG-MUGJNUQGSA-N
XLogP3.85
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.70
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3S)-N-[(2S)-1-[[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-[methyl(methylsulfanyl)amino]pentanamide with MolForge

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Related Compounds

(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl-[2-(propanoylamino)acetyl]amino]pentanoyl]amino]butanoyl]amino]pentanamide
CID 121479233
(3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-6-methylheptanoic acid
CID 10622506
(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]butanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide
CID 121479438
(2S)-2-[[(2S)-2-[[2-(fluoroamino)-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoic acid
CID 90193895
(4R)-2,5-dimethyl-4-[methyl(propan-2-yl)amino]heptan-3-one
CID 153494768
(2S)-N-[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanamide
CID 130443240
(3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanamide
CID 146429033
(2S,5S)-N-[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]-N,7-dimethyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-yloctanamide;(2S,5S,6S)-N-[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]-N,6,7-trimethyl-5-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-yloctanamide
CID 164979150
tert-butyl N-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 131714439
(4R)-2,5-dimethyl-4-(2-methylpropyl)heptan-3-one
CID 162101589
(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-N-ethyl-3-methoxy-5-methylheptanamide
CID 147189500
3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoic acid
CID 123803754

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2S)-1-[[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-[methyl(methylsulfanyl)amino]pentanamide?
The IUPAC name of (2S,3S)-N-[(2S)-1-[[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-[methyl(methylsulfanyl)amino]pentanamide (CID 154954338) is (2S,3S)-N-[(2S)-1-[[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-[methyl(methylsulfanyl)amino]pentanamide.
What is the SMILES notation for (2S,3S)-N-[(2S)-1-[[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-[methyl(methylsulfanyl)amino]pentanamide?
The canonical SMILES for (2S,3S)-N-[(2S)-1-[[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-[methyl(methylsulfanyl)amino]pentanamide is CC[C@H](C)[C@@H](C(=O)N[C@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)C(C)C)C(C)C)N(C)SC.
What is the InChIKey of (2S,3S)-N-[(2S)-1-[[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-[methyl(methylsulfanyl)amino]pentanamide?
The InChIKey is SPDYUHBTRNITAG-MUGJNUQGSA-N. The full InChI is InChI=1S/C23H45N3O3S/c1-12-17(8)20(26(10)30-11)22(28)24-19(15(4)5)23(29)25(9)18(13-14(2)3)21(27)16(6)7/h14-20H,12-13H2,1-11H3,(H,24,28)/t17-,18-,19-,20-/m0/s1.
What are the key properties of (2S,3S)-N-[(2S)-1-[[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-[methyl(methylsulfanyl)amino]pentanamide?
(2S,3S)-N-[(2S)-1-[[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-[methyl(methylsulfanyl)amino]pentanamide has a molecular weight of 443.70 g/mol, XLogP of 3.85, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(2S)-1-[[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-[methyl(methylsulfanyl)amino]pentanamide is sourced from PubChem (CID 154954338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).