N'-[(2S)-3-cyclohexyl-1-(3-phenylpropylamino)-1-sulfanylidenepropan-2-yl]butanediamide

C22H33N3O2S — CID 20679164

IUPACN'-[(2S)-3-cyclohexyl-1-(3-phenylpropylamino)-1-sulfanylidenepropan-2-yl]butanediamide
SMILESNC(=O)CCC(=O)N[C@@H](CC1CCCCC1)C(=S)NCCCc1ccccc1
InChIInChI=1S/C22H33N3O2S/c23-20(26)13-14-21(27)25-19(16-18-10-5-2-6-11-18)22(28)24-15-7-12-17-8-3-1-4-9-17/h1,3-4,8-9,18-19H,2,5-7,10-16H2,(H2,23,26)(H,24,28)(H,25,27)/t19-/m0/s1
InChIKeyYXVPAUWOHYWEAY-IBGZPJMESA-N
MW403.59 g/mol
LogP3.26
Rot. Bonds11

About N'-[(2S)-3-cyclohexyl-1-(3-phenylpropylamino)-1-sulfanylidenepropan-2-yl]butanediamide

N'-[(2S)-3-cyclohexyl-1-(3-phenylpropylamino)-1-sulfanylidenepropan-2-yl]butanediamide (PubChem CID 20679164) has the molecular formula C22H33N3O2S and a molecular weight of 403.59 g/mol. Its IUPAC name is N'-[(2S)-3-cyclohexyl-1-(3-phenylpropylamino)-1-sulfanylidenepropan-2-yl]butanediamide.

Molecular Properties

Compound NameN'-[(2S)-3-cyclohexyl-1-(3-phenylpropylamino)-1-sulfanylidenepropan-2-yl]butanediamide
PubChem CID20679164
Molecular FormulaC22H33N3O2S
Molecular Weight403.59 g/mol
Exact Mass403.23
IUPAC NameN'-[(2S)-3-cyclohexyl-1-(3-phenylpropylamino)-1-sulfanylidenepropan-2-yl]butanediamide
SMILESNC(=O)CCC(=O)N[C@@H](CC1CCCCC1)C(=S)NCCCc1ccccc1
InChIInChI=1S/C22H33N3O2S/c23-20(26)13-14-21(27)25-19(16-18-10-5-2-6-11-18)22(28)24-15-7-12-17-8-3-1-4-9-17/h1,3-4,8-9,18-19H,2,5-7,10-16H2,(H2,23,26)(H,24,28)(H,25,27)/t19-/m0/s1
InChIKeyYXVPAUWOHYWEAY-IBGZPJMESA-N
XLogP3.26
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.59
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-cycloheptylbutanoylamino)-N-(2-phenylethyl)butanediamide
CID 162387399
2-cyclohexyl-N-(3-phenylpropyl)acetamide
CID 59168672
1-(2-cyclopentylethyl)-3-(3-phenylpropyl)urea
CID 55570336
(2S)-5-amino-2-[6-[[(4S)-4-carboxy-4-(4-phenylbutanoylamino)butanoyl]amino]hexanoylamino]-5-oxopentanoic acid
CID 70141954
2-[(2-cyclohexylacetyl)amino]-3-phenylpropanamide
CID 48735757
(2R)-2,5-diamino-N-[(2S)-4-cyclohexyl-1-oxo-1-(3-phenylpropylamino)butan-2-yl]pentanamide
CID 20662149
(2R)-2-(4-cyclohexylbutanoylamino)-N-[2-(4-hydroxyphenyl)ethyl]butanediamide
CID 162387199
N-(2-amino-1-cyclopropylethyl)-4-phenylbutanamide
CID 65189008
1-(dicyclopropylmethyl)-3-(3-phenylpropyl)urea
CID 36509029
3-phenylpropyl N-(3-cycloheptylpropyl)carbamate
CID 54329594
(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 166635068
3-cyclopropyl-3-(4-phenylbutanoylamino)propanoic acid
CID 81361645

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-3-cyclohexyl-1-(3-phenylpropylamino)-1-sulfanylidenepropan-2-yl]butanediamide?
The IUPAC name of N'-[(2S)-3-cyclohexyl-1-(3-phenylpropylamino)-1-sulfanylidenepropan-2-yl]butanediamide (CID 20679164) is N'-[(2S)-3-cyclohexyl-1-(3-phenylpropylamino)-1-sulfanylidenepropan-2-yl]butanediamide.
What is the SMILES notation for N'-[(2S)-3-cyclohexyl-1-(3-phenylpropylamino)-1-sulfanylidenepropan-2-yl]butanediamide?
The canonical SMILES for N'-[(2S)-3-cyclohexyl-1-(3-phenylpropylamino)-1-sulfanylidenepropan-2-yl]butanediamide is NC(=O)CCC(=O)N[C@@H](CC1CCCCC1)C(=S)NCCCc1ccccc1.
What is the InChIKey of N'-[(2S)-3-cyclohexyl-1-(3-phenylpropylamino)-1-sulfanylidenepropan-2-yl]butanediamide?
The InChIKey is YXVPAUWOHYWEAY-IBGZPJMESA-N. The full InChI is InChI=1S/C22H33N3O2S/c23-20(26)13-14-21(27)25-19(16-18-10-5-2-6-11-18)22(28)24-15-7-12-17-8-3-1-4-9-17/h1,3-4,8-9,18-19H,2,5-7,10-16H2,(H2,23,26)(H,24,28)(H,25,27)/t19-/m0/s1.
What are the key properties of N'-[(2S)-3-cyclohexyl-1-(3-phenylpropylamino)-1-sulfanylidenepropan-2-yl]butanediamide?
N'-[(2S)-3-cyclohexyl-1-(3-phenylpropylamino)-1-sulfanylidenepropan-2-yl]butanediamide has a molecular weight of 403.59 g/mol, XLogP of 3.26, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-3-cyclohexyl-1-(3-phenylpropylamino)-1-sulfanylidenepropan-2-yl]butanediamide is sourced from PubChem (CID 20679164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).