(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-(thiophen-3-ylmethylamino)propan-2-yl]carbamoylamino]hexanoic acid

C21H34N4O4S — CID 25161238

IUPAC(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-(thiophen-3-ylmethylamino)propan-2-yl]carbamoylamino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)NCc1ccsc1)C(=O)O
InChIInChI=1S/C21H34N4O4S/c22-10-5-4-8-17(20(27)28)24-21(29)25-18(12-15-6-2-1-3-7-15)19(26)23-13-16-9-11-30-14-16/h9,11,14-15,17-18H,1-8,10,12-13,22H2,(H,23,26)(H,27,28)(H2,24,25,29)/t17-,18+/m0/s1
InChIKeyFMZGIGXVQFRBQJ-ZWKOTPCHSA-N
MW438.59 g/mol
LogP2.58
Rot. Bonds12

About (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-(thiophen-3-ylmethylamino)propan-2-yl]carbamoylamino]hexanoic acid

(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-(thiophen-3-ylmethylamino)propan-2-yl]carbamoylamino]hexanoic acid (PubChem CID 25161238) has the molecular formula C21H34N4O4S and a molecular weight of 438.59 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-(thiophen-3-ylmethylamino)propan-2-yl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-(thiophen-3-ylmethylamino)propan-2-yl]carbamoylamino]hexanoic acid
PubChem CID25161238
Molecular FormulaC21H34N4O4S
Molecular Weight438.59 g/mol
Exact Mass438.23
IUPAC Name(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-(thiophen-3-ylmethylamino)propan-2-yl]carbamoylamino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)NCc1ccsc1)C(=O)O
InChIInChI=1S/C21H34N4O4S/c22-10-5-4-8-17(20(27)28)24-21(29)25-18(12-15-6-2-1-3-7-15)19(26)23-13-16-9-11-30-14-16/h9,11,14-15,17-18H,1-8,10,12-13,22H2,(H,23,26)(H,27,28)(H2,24,25,29)/t17-,18+/m0/s1
InChIKeyFMZGIGXVQFRBQJ-ZWKOTPCHSA-N
XLogP2.58
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 52.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 68548161
(2S)-6-amino-2-[[(2R)-1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;ethane;fluoromethane
CID 143687261
(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 25159417
6-amino-2-[[(2R)-3-cyclohexyl-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 68572008
(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(2,3-dimethylphenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 25160331
(2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid;hydrofluoride
CID 162184889
(2S)-2-[[1-[[(2R)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]-6-aminohexanoic acid
CID 68553298
(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-[[(1R)-2-phenylcyclopropyl]amino]propan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 25161350
6-amino-2-[[3-cyclohexyl-1-[(3-methylcyclohexyl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 174594945
6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-[[(2S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methylamino]propan-2-yl]carbamoylamino]hexanoic acid
CID 68548052
(2S)-6-amino-2-[[1-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 68550002
(2S)-2-[[(2R)-1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]-5-aminopentanoic acid
CID 25159804

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-(thiophen-3-ylmethylamino)propan-2-yl]carbamoylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-(thiophen-3-ylmethylamino)propan-2-yl]carbamoylamino]hexanoic acid (CID 25161238) is (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-(thiophen-3-ylmethylamino)propan-2-yl]carbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-(thiophen-3-ylmethylamino)propan-2-yl]carbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-(thiophen-3-ylmethylamino)propan-2-yl]carbamoylamino]hexanoic acid is NCCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)NCc1ccsc1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-(thiophen-3-ylmethylamino)propan-2-yl]carbamoylamino]hexanoic acid?
The InChIKey is FMZGIGXVQFRBQJ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H34N4O4S/c22-10-5-4-8-17(20(27)28)24-21(29)25-18(12-15-6-2-1-3-7-15)19(26)23-13-16-9-11-30-14-16/h9,11,14-15,17-18H,1-8,10,12-13,22H2,(H,23,26)(H,27,28)(H2,24,25,29)/t17-,18+/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-(thiophen-3-ylmethylamino)propan-2-yl]carbamoylamino]hexanoic acid?
(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-(thiophen-3-ylmethylamino)propan-2-yl]carbamoylamino]hexanoic acid has a molecular weight of 438.59 g/mol, XLogP of 2.58, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-(thiophen-3-ylmethylamino)propan-2-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 25161238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).