(2S)-N-[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]-2-(1H-imidazol-5-ylmethyl)-3-morpholin-4-ylsulfonyl-2-(3-phenylpropanoylamino)propanamide

C33H49N5O7S — CID 67723282

IUPAC(2S)-N-[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]-2-(1H-imidazol-5-ylmethyl)-3-morpholin-4-ylsulfonyl-2-(3-phenylpropanoylamino)propanamide
SMILESO=C(CCc1ccccc1)N[C@](Cc1cnc[nH]1)(CS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1
InChIInChI=1S/C33H49N5O7S/c39-29(14-11-24-7-3-1-4-8-24)37-33(20-27-21-34-23-35-27,22-46(43,44)38-15-17-45-18-16-38)32(42)36-28(19-25-9-5-2-6-10-25)31(41)30(40)26-12-13-26/h1,3-4,7-8,21,23,25-26,28,30-31,40-41H,2,5-6,9-20,22H2,(H,34,35)(H,36,42)(H,37,39)/t28-,30-,31+,33+/m0/s1
InChIKeySVQDZWYDMBJLMI-LBJLWFCUSA-N
MW659.85 g/mol
LogP1.69
Rot. Bonds16

About (2S)-N-[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]-2-(1H-imidazol-5-ylmethyl)-3-morpholin-4-ylsulfonyl-2-(3-phenylpropanoylamino)propanamide

(2S)-N-[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]-2-(1H-imidazol-5-ylmethyl)-3-morpholin-4-ylsulfonyl-2-(3-phenylpropanoylamino)propanamide (PubChem CID 67723282) has the molecular formula C33H49N5O7S and a molecular weight of 659.85 g/mol. Its IUPAC name is (2S)-N-[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]-2-(1H-imidazol-5-ylmethyl)-3-morpholin-4-ylsulfonyl-2-(3-phenylpropanoylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]-2-(1H-imidazol-5-ylmethyl)-3-morpholin-4-ylsulfonyl-2-(3-phenylpropanoylamino)propanamide
PubChem CID67723282
Molecular FormulaC33H49N5O7S
Molecular Weight659.85 g/mol
Exact Mass659.34
IUPAC Name(2S)-N-[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]-2-(1H-imidazol-5-ylmethyl)-3-morpholin-4-ylsulfonyl-2-(3-phenylpropanoylamino)propanamide
SMILESO=C(CCc1ccccc1)N[C@](Cc1cnc[nH]1)(CS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1
InChIInChI=1S/C33H49N5O7S/c39-29(14-11-24-7-3-1-4-8-24)37-33(20-27-21-34-23-35-27,22-46(43,44)38-15-17-45-18-16-38)32(42)36-28(19-25-9-5-2-6-10-25)31(41)30(40)26-12-13-26/h1,3-4,7-8,21,23,25-26,28,30-31,40-41H,2,5-6,9-20,22H2,(H,34,35)(H,36,42)(H,37,39)/t28-,30-,31+,33+/m0/s1
InChIKeySVQDZWYDMBJLMI-LBJLWFCUSA-N
XLogP1.69
TPSA173.95 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.85
LogP ≤ 51.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]-2-(1H-imidazol-5-ylmethyl)-3-morpholin-4-ylsulfonyl-2-(3-phenylpropanoylamino)propanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-morpholin-4-yl-4-oxobutanamide
CID 22845082
2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 22879321
(2R)-2-amino-N-[1-[[(2S,3S,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 67723315
(3S,4S)-5-cyclohexyl-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoyl]amino]-N-(2-morpholin-4-ylethyl)pentanamide
CID 14861486
N-[1-[[1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 70041439
(2S)-2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide;methanesulfonic acid
CID 131634716
(2S)-2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3R,4S)-4-cyclobutyl-1-cyclohexyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide
CID 22845077
[(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[2-(3-phenylpropanoylamino)ethyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 22845434
(2S)-2-amino-N-[(2S,3R,4S)-4-cyclobutyl-1-cyclohexyl-3,4-dihydroxybutan-2-yl]-3-(1H-imidazol-5-yl)propanamide
CID 54482293
(2S)-N-[(2S)-1-[[(2S,3S,4S)-4-amino-1-cyclohexyl-5-cyclopropyl-3-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide
CID 59839033
2-(tert-butylsulfonylmethyl)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-ylpropanamide
CID 10101079
N-[1-[[1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 70057776

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]-2-(1H-imidazol-5-ylmethyl)-3-morpholin-4-ylsulfonyl-2-(3-phenylpropanoylamino)propanamide?
The IUPAC name of (2S)-N-[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]-2-(1H-imidazol-5-ylmethyl)-3-morpholin-4-ylsulfonyl-2-(3-phenylpropanoylamino)propanamide (CID 67723282) is (2S)-N-[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]-2-(1H-imidazol-5-ylmethyl)-3-morpholin-4-ylsulfonyl-2-(3-phenylpropanoylamino)propanamide.
What is the SMILES notation for (2S)-N-[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]-2-(1H-imidazol-5-ylmethyl)-3-morpholin-4-ylsulfonyl-2-(3-phenylpropanoylamino)propanamide?
The canonical SMILES for (2S)-N-[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]-2-(1H-imidazol-5-ylmethyl)-3-morpholin-4-ylsulfonyl-2-(3-phenylpropanoylamino)propanamide is O=C(CCc1ccccc1)N[C@](Cc1cnc[nH]1)(CS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1.
What is the InChIKey of (2S)-N-[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]-2-(1H-imidazol-5-ylmethyl)-3-morpholin-4-ylsulfonyl-2-(3-phenylpropanoylamino)propanamide?
The InChIKey is SVQDZWYDMBJLMI-LBJLWFCUSA-N. The full InChI is InChI=1S/C33H49N5O7S/c39-29(14-11-24-7-3-1-4-8-24)37-33(20-27-21-34-23-35-27,22-46(43,44)38-15-17-45-18-16-38)32(42)36-28(19-25-9-5-2-6-10-25)31(41)30(40)26-12-13-26/h1,3-4,7-8,21,23,25-26,28,30-31,40-41H,2,5-6,9-20,22H2,(H,34,35)(H,36,42)(H,37,39)/t28-,30-,31+,33+/m0/s1.
What are the key properties of (2S)-N-[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]-2-(1H-imidazol-5-ylmethyl)-3-morpholin-4-ylsulfonyl-2-(3-phenylpropanoylamino)propanamide?
(2S)-N-[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]-2-(1H-imidazol-5-ylmethyl)-3-morpholin-4-ylsulfonyl-2-(3-phenylpropanoylamino)propanamide has a molecular weight of 659.85 g/mol, XLogP of 1.69, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]-2-(1H-imidazol-5-ylmethyl)-3-morpholin-4-ylsulfonyl-2-(3-phenylpropanoylamino)propanamide is sourced from PubChem (CID 67723282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).