(3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate;methanol

C27H46N4O7 — CID 157062970

IUPAC(3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate;methanol
SMILESCCC[C@H](N)C(O)C(=O)NC1CC1.CCC[C@H](NC(=O)OCc1ccccc1)C(O)C(=O)NC1CC1.CO
InChIInChI=1S/C17H24N2O4.C9H18N2O2.CH4O/c1-2-6-14(15(20)16(21)18-13-9-10-13)19-17(22)23-11-12-7-4-3-5-8-12;1-2-3-7(10)8(12)9(13)11-6-4-5-6;1-2/h3-5,7-8,13-15,20H,2,6,9-11H2,1H3,(H,18,21)(H,19,22);6-8,12H,2-5,10H2,1H3,(H,11,13);2H,1H3/t14-,15?;7-,8?;/m00./s1
InChIKeyABNQTXNTIJBROX-YKFJUYJTSA-N
MW538.69 g/mol
LogP1.08
Rot. Bonds13

About (3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate;methanol

(3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate;methanol (PubChem CID 157062970) has the molecular formula C27H46N4O7 and a molecular weight of 538.69 g/mol. Its IUPAC name is (3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate;methanol.

Molecular Properties

Compound Name(3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate;methanol
PubChem CID157062970
Molecular FormulaC27H46N4O7
Molecular Weight538.69 g/mol
Exact Mass538.34
IUPAC Name(3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate;methanol
SMILESCCC[C@H](N)C(O)C(=O)NC1CC1.CCC[C@H](NC(=O)OCc1ccccc1)C(O)C(=O)NC1CC1.CO
InChIInChI=1S/C17H24N2O4.C9H18N2O2.CH4O/c1-2-6-14(15(20)16(21)18-13-9-10-13)19-17(22)23-11-12-7-4-3-5-8-12;1-2-3-7(10)8(12)9(13)11-6-4-5-6;1-2/h3-5,7-8,13-15,20H,2,6,9-11H2,1H3,(H,18,21)(H,19,22);6-8,12H,2-5,10H2,1H3,(H,11,13);2H,1H3/t14-,15?;7-,8?;/m00./s1
InChIKeyABNQTXNTIJBROX-YKFJUYJTSA-N
XLogP1.08
TPSA183.24 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 51.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate
CID 59716955
(3R,4S)-4-amino-1-cyclopropyl-3-hydroxyheptan-2-one;benzyl N-[(3R,4S)-1-cyclopropyl-3-hydroxy-2-oxoheptan-4-yl]carbamate;benzyl N-[(4S)-1-cyclopropyl-3-hydroxy-2-oxoheptan-4-yl]carbamate
CID 158497255
[(2S,3S)-3-amino-1-(cyclopropylamino)-1-oxohexan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 68534458
benzyl N-[(3S)-1-(cyclopropylamino)-1-oxohexan-3-yl]carbamate
CID 71168695
benzyl N-[(2S)-1-[(4-methylcyclohexyl)amino]-1-oxopropan-2-yl]carbamate
CID 18106493
benzyl N-(1-aminobutyl)carbamate
CID 3840640
benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017
benzyl N-[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]carbamate
CID 97267837
benzyl N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
CID 18108659
benzyl N-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]carbamate
CID 39958646
3-amino-N-cyclopropyl-2-hydroxy-4-phenylbutanamide
CID 66644721
benzyl N-[1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 51159515

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate;methanol?
The IUPAC name of (3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate;methanol (CID 157062970) is (3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate;methanol.
What is the SMILES notation for (3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate;methanol?
The canonical SMILES for (3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate;methanol is CCC[C@H](N)C(O)C(=O)NC1CC1.CCC[C@H](NC(=O)OCc1ccccc1)C(O)C(=O)NC1CC1.CO.
What is the InChIKey of (3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate;methanol?
The InChIKey is ABNQTXNTIJBROX-YKFJUYJTSA-N. The full InChI is InChI=1S/C17H24N2O4.C9H18N2O2.CH4O/c1-2-6-14(15(20)16(21)18-13-9-10-13)19-17(22)23-11-12-7-4-3-5-8-12;1-2-3-7(10)8(12)9(13)11-6-4-5-6;1-2/h3-5,7-8,13-15,20H,2,6,9-11H2,1H3,(H,18,21)(H,19,22);6-8,12H,2-5,10H2,1H3,(H,11,13);2H,1H3/t14-,15?;7-,8?;/m00./s1.
What are the key properties of (3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate;methanol?
(3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate;methanol has a molecular weight of 538.69 g/mol, XLogP of 1.08, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate;methanol is sourced from PubChem (CID 157062970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).