(2S)-2-[(5-acetamido-2-sulfanylpentanoyl)amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide

C23H36N4O4S — CID 18395614

IUPAC(2S)-2-[(5-acetamido-2-sulfanylpentanoyl)amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCCNC(C)=O
InChIInChI=1S/C23H36N4O4S/c1-15(2)13-18(27-23(31)20(32)11-8-12-25-16(3)28)22(30)26-19(21(29)24-4)14-17-9-6-5-7-10-17/h5-7,9-10,15,18-20,32H,8,11-14H2,1-4H3,(H,24,29)(H,25,28)(H,26,30)(H,27,31)/t18-,19-,20?/m0/s1
InChIKeyGQRJXOQFLWQRGA-NFBCFJMWSA-N
MW464.63 g/mol
LogP1.21
Rot. Bonds13

About (2S)-2-[(5-acetamido-2-sulfanylpentanoyl)amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide

(2S)-2-[(5-acetamido-2-sulfanylpentanoyl)amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide (PubChem CID 18395614) has the molecular formula C23H36N4O4S and a molecular weight of 464.63 g/mol. Its IUPAC name is (2S)-2-[(5-acetamido-2-sulfanylpentanoyl)amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[(5-acetamido-2-sulfanylpentanoyl)amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
PubChem CID18395614
Molecular FormulaC23H36N4O4S
Molecular Weight464.63 g/mol
Exact Mass464.25
IUPAC Name(2S)-2-[(5-acetamido-2-sulfanylpentanoyl)amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCCNC(C)=O
InChIInChI=1S/C23H36N4O4S/c1-15(2)13-18(27-23(31)20(32)11-8-12-25-16(3)28)22(30)26-19(21(29)24-4)14-17-9-6-5-7-10-17/h5-7,9-10,15,18-20,32H,8,11-14H2,1-4H3,(H,24,29)(H,25,28)(H,26,30)(H,27,31)/t18-,19-,20?/m0/s1
InChIKeyGQRJXOQFLWQRGA-NFBCFJMWSA-N
XLogP1.21
TPSA116.40 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 51.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[5-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxo-4-sulfanylpentyl]pyrazine-2-carboxamide
CID 18395610
methyl 4-[[4-methyl-1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxo-3-sulfanylbutanoate
CID 18325205
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 100988168
2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71463173
(2S)-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(2-phenylethanethioyl)amino]pentanamide
CID 18394512
2-amino-4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 21262270
(2S)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 18394511
(2R)-4-methyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]pentanoic acid
CID 87903352
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N,4-dimethylpentanamide
CID 102333216
(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 101164813
2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide
CID 14703982
(2S)-4-methyl-2-(methylamino)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]pentanamide
CID 122429933

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-acetamido-2-sulfanylpentanoyl)amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide?
The IUPAC name of (2S)-2-[(5-acetamido-2-sulfanylpentanoyl)amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide (CID 18395614) is (2S)-2-[(5-acetamido-2-sulfanylpentanoyl)amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-[(5-acetamido-2-sulfanylpentanoyl)amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-[(5-acetamido-2-sulfanylpentanoyl)amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide is CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCCNC(C)=O.
What is the InChIKey of (2S)-2-[(5-acetamido-2-sulfanylpentanoyl)amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide?
The InChIKey is GQRJXOQFLWQRGA-NFBCFJMWSA-N. The full InChI is InChI=1S/C23H36N4O4S/c1-15(2)13-18(27-23(31)20(32)11-8-12-25-16(3)28)22(30)26-19(21(29)24-4)14-17-9-6-5-7-10-17/h5-7,9-10,15,18-20,32H,8,11-14H2,1-4H3,(H,24,29)(H,25,28)(H,26,30)(H,27,31)/t18-,19-,20?/m0/s1.
What are the key properties of (2S)-2-[(5-acetamido-2-sulfanylpentanoyl)amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide?
(2S)-2-[(5-acetamido-2-sulfanylpentanoyl)amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide has a molecular weight of 464.63 g/mol, XLogP of 1.21, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-acetamido-2-sulfanylpentanoyl)amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide is sourced from PubChem (CID 18395614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).