(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[3-[ethyl(propan-2-yl)amino]propylsulfanyl]acetyl]-methylamino]-4-methoxy-4-methylpentanamide

C23H46N4O4S — CID 129027932

IUPAC(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[3-[ethyl(propan-2-yl)amino]propylsulfanyl]acetyl]-methylamino]-4-methoxy-4-methylpentanamide
SMILESCCCC(=O)N(C)[C@H](SCCCN(CC)C(C)C)C(=O)N(C)[C@@H](CC(C)(C)OC)C(N)=O
InChIInChI=1S/C23H46N4O4S/c1-10-13-19(28)26(8)22(32-15-12-14-27(11-2)17(3)4)21(30)25(7)18(20(24)29)16-23(5,6)31-9/h17-18,22H,10-16H2,1-9H3,(H2,24,29)/t18-,22+/m0/s1
InChIKeyTWVFFRZUHGLAAJ-PGRDOPGGSA-N
MW474.71 g/mol
LogP2.55
Rot. Bonds16

About (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[3-[ethyl(propan-2-yl)amino]propylsulfanyl]acetyl]-methylamino]-4-methoxy-4-methylpentanamide

(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[3-[ethyl(propan-2-yl)amino]propylsulfanyl]acetyl]-methylamino]-4-methoxy-4-methylpentanamide (PubChem CID 129027932) has the molecular formula C23H46N4O4S and a molecular weight of 474.71 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[3-[ethyl(propan-2-yl)amino]propylsulfanyl]acetyl]-methylamino]-4-methoxy-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[3-[ethyl(propan-2-yl)amino]propylsulfanyl]acetyl]-methylamino]-4-methoxy-4-methylpentanamide
PubChem CID129027932
Molecular FormulaC23H46N4O4S
Molecular Weight474.71 g/mol
Exact Mass474.32
IUPAC Name(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[3-[ethyl(propan-2-yl)amino]propylsulfanyl]acetyl]-methylamino]-4-methoxy-4-methylpentanamide
SMILESCCCC(=O)N(C)[C@H](SCCCN(CC)C(C)C)C(=O)N(C)[C@@H](CC(C)(C)OC)C(N)=O
InChIInChI=1S/C23H46N4O4S/c1-10-13-19(28)26(8)22(32-15-12-14-27(11-2)17(3)4)21(30)25(7)18(20(24)29)16-23(5,6)31-9/h17-18,22H,10-16H2,1-9H3,(H2,24,29)/t18-,22+/m0/s1
InChIKeyTWVFFRZUHGLAAJ-PGRDOPGGSA-N
XLogP2.55
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.71
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-propan-2-ylsulfanylacetyl]-methylamino]-4-methylpentanamide
CID 118882604
dimethyl 2-[4-[(1R)-1-[butanoyl(methyl)amino]-2-[[(2S)-4-hydroxy-4-methyl-1-[[methyl-[[methyl(methylcarbamoyl)carbamoyl]carbamoylcarbamoyl]carbamoyl]amino]-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]sulfanylbutyl]propanedioate
CID 90430020
(2R)-N-[(2S)-1-amino-4-hydroxy-4-methyl-1-oxopentan-2-yl]-2-[butanoyl(methyl)amino]-5-hydroxy-4-(hydroxymethyl)-N-methylpentanamide
CID 118889957
N-ethyl-4-[ethyl(propan-2-yl)amino]-N-methylbutanamide
CID 146482077
(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-hydroxyacetyl]-methylamino]-4-methylpentanamide
CID 90429913
(E,3S,4R)-N-[(2S)-1-[[(1R)-1-[3-(diethylamino)propylsulfanyl]-2-[[(2R)-4-methoxy-4-methylpentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyloct-6-enamide
CID 88585806
4-[(3-methoxy-3-methylbutyl)-propan-2-ylamino]butanoic acid
CID 103034658
(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-(4-oxopentylsulfanyl)acetyl]-methylamino]-4-hydroxy-4-methyl-N-[methyl-[[(2R)-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoylcarbamoyl]carbamoyl]pentanamide
CID 90429998
(2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3-[(2E)-2-[2-(diethylamino)ethylidene]pentyl]sulfanylpropanoyl]-methylamino]-4-hydroxy-4-methylpentanamide
CID 118889759
2-[methyl(propyl)amino]butanamide
CID 62900463
4-[ethyl(propan-2-yl)amino]butanoic acid
CID 21027684
methyl 4-[butyl(ethyl)amino]-2-methyl-2-(propan-2-ylamino)pentanoate
CID 64727339

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[3-[ethyl(propan-2-yl)amino]propylsulfanyl]acetyl]-methylamino]-4-methoxy-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[3-[ethyl(propan-2-yl)amino]propylsulfanyl]acetyl]-methylamino]-4-methoxy-4-methylpentanamide (CID 129027932) is (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[3-[ethyl(propan-2-yl)amino]propylsulfanyl]acetyl]-methylamino]-4-methoxy-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[3-[ethyl(propan-2-yl)amino]propylsulfanyl]acetyl]-methylamino]-4-methoxy-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[3-[ethyl(propan-2-yl)amino]propylsulfanyl]acetyl]-methylamino]-4-methoxy-4-methylpentanamide is CCCC(=O)N(C)[C@H](SCCCN(CC)C(C)C)C(=O)N(C)[C@@H](CC(C)(C)OC)C(N)=O.
What is the InChIKey of (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[3-[ethyl(propan-2-yl)amino]propylsulfanyl]acetyl]-methylamino]-4-methoxy-4-methylpentanamide?
The InChIKey is TWVFFRZUHGLAAJ-PGRDOPGGSA-N. The full InChI is InChI=1S/C23H46N4O4S/c1-10-13-19(28)26(8)22(32-15-12-14-27(11-2)17(3)4)21(30)25(7)18(20(24)29)16-23(5,6)31-9/h17-18,22H,10-16H2,1-9H3,(H2,24,29)/t18-,22+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[3-[ethyl(propan-2-yl)amino]propylsulfanyl]acetyl]-methylamino]-4-methoxy-4-methylpentanamide?
(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[3-[ethyl(propan-2-yl)amino]propylsulfanyl]acetyl]-methylamino]-4-methoxy-4-methylpentanamide has a molecular weight of 474.71 g/mol, XLogP of 2.55, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[3-[ethyl(propan-2-yl)amino]propylsulfanyl]acetyl]-methylamino]-4-methoxy-4-methylpentanamide is sourced from PubChem (CID 129027932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).