(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

C46H69N3O10 — CID 158497255

IUPAC(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
SMILESCCC[C@H](N)[C@@H](O)C(=O)CC1CC1.CCC[C@H](NC(=O)OCc1ccccc1)C(O)C(=O)CC1CC1.CCC[C@H](NC(=O)OCc1ccccc1)[C@@H](O)C(=O)CC1CC1
InChIInChI=1S/2C18H25NO4.C10H19NO2/c2*1-2-6-15(17(21)16(20)11-13-9-10-13)19-18(22)23-12-14-7-4-3-5-8-14;1-2-3-8(11)10(13)9(12)6-7-4-5-7/h2*3-5,7-8,13,15,17,21H,2,6,9-12H2,1H3,(H,19,22);7-8,10,13H,2-6,11H2,1H3/t15-,17?;15-,17+;8-,10+/m000/s1
InChIKeyHJLHTDPKIZKNQR-ACETYHNMSA-N
MW824.07 g/mol
LogP6.47
Rot. Bonds24

About (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

(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 (PubChem CID 158497255) has the molecular formula C46H69N3O10 and a molecular weight of 824.07 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158497255
Molecular FormulaC46H69N3O10
Molecular Weight824.07 g/mol
Exact Mass823.50
IUPAC Name(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
SMILESCCC[C@H](N)[C@@H](O)C(=O)CC1CC1.CCC[C@H](NC(=O)OCc1ccccc1)C(O)C(=O)CC1CC1.CCC[C@H](NC(=O)OCc1ccccc1)[C@@H](O)C(=O)CC1CC1
InChIInChI=1S/2C18H25NO4.C10H19NO2/c2*1-2-6-15(17(21)16(20)11-13-9-10-13)19-18(22)23-12-14-7-4-3-5-8-14;1-2-3-8(11)10(13)9(12)6-7-4-5-7/h2*3-5,7-8,13,15,17,21H,2,6,9-12H2,1H3,(H,19,22);7-8,10,13H,2-6,11H2,1H3/t15-,17?;15-,17+;8-,10+/m000/s1
InChIKeyHJLHTDPKIZKNQR-ACETYHNMSA-N
XLogP6.47
TPSA214.58 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500824.07
LogP ≤ 56.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Related Compounds

(3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate;methanol
CID 157062970
benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate
CID 59716955
methyl 4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 67247253
4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoic acid
CID 69295761
benzyl N-[(3S)-5-methyl-1-(3-methylcyclopentyl)-2-oxohexan-3-yl]carbamate
CID 158818814
benzyl N-(1-aminobutyl)carbamate
CID 3840640
benzyl N-[(3S)-1-(3-methylcyclopentyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate
CID 158928926
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
[(2S,3S)-3-amino-1-(cyclopropylamino)-1-oxohexan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 68534458
benzyl N-[(2S,3S)-1,3-dihydroxytridecan-2-yl]carbamate
CID 140979955
benzyl N-[(3R)-3-amino-4-cyclohexylbutan-2-yl]carbamate
CID 67190825
methyl (3S)-2-nitroso-3-(phenylmethoxycarbonylamino)hexanoate
CID 88906290

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC[C@H](N)[C@@H](O)C(=O)CC1CC1.CCC[C@H](NC(=O)OCc1ccccc1)C(O)C(=O)CC1CC1.CCC[C@H](NC(=O)OCc1ccccc1)[C@@H](O)C(=O)CC1CC1.
What is the InChIKey of (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?
The InChIKey is HJLHTDPKIZKNQR-ACETYHNMSA-N. The full InChI is InChI=1S/2C18H25NO4.C10H19NO2/c2*1-2-6-15(17(21)16(20)11-13-9-10-13)19-18(22)23-12-14-7-4-3-5-8-14;1-2-3-8(11)10(13)9(12)6-7-4-5-7/h2*3-5,7-8,13,15,17,21H,2,6,9-12H2,1H3,(H,19,22);7-8,10,13H,2-6,11H2,1H3/t15-,17?;15-,17+;8-,10+/m000/s1.
What are the key properties of (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?
(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 has a molecular weight of 824.07 g/mol, XLogP of 6.47, 24 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158497255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).