(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

C34H49N5O6 — CID 22845082

IUPAC(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
SMILESO=C(N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1)[C@H](CC(=O)N1CCOCC1)Cc1ccccc1
InChIInChI=1S/C34H49N5O6/c40-30(39-13-15-45-16-14-39)19-26(17-23-7-3-1-4-8-23)33(43)38-29(20-27-21-35-22-36-27)34(44)37-28(18-24-9-5-2-6-10-24)32(42)31(41)25-11-12-25/h1,3-4,7-8,21-22,24-26,28-29,31-32,41-42H,2,5-6,9-20H2,(H,35,36)(H,37,44)(H,38,43)/t26-,28-,29-,31-,32+/m0/s1
InChIKeyBUVCZKLVGGUFQE-SNYQGGCLSA-N
MW623.80 g/mol
LogP2.13
Rot. Bonds15

About (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

(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 (PubChem CID 22845082) has the molecular formula C34H49N5O6 and a molecular weight of 623.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22845082
Molecular FormulaC34H49N5O6
Molecular Weight623.80 g/mol
Exact Mass623.37
IUPAC Name(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
SMILESO=C(N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1)[C@H](CC(=O)N1CCOCC1)Cc1ccccc1
InChIInChI=1S/C34H49N5O6/c40-30(39-13-15-45-16-14-39)19-26(17-23-7-3-1-4-8-23)33(43)38-29(20-27-21-35-22-36-27)34(44)37-28(18-24-9-5-2-6-10-24)32(42)31(41)25-11-12-25/h1,3-4,7-8,21-22,24-26,28-29,31-32,41-42H,2,5-6,9-20H2,(H,35,36)(H,37,44)(H,38,43)/t26-,28-,29-,31-,32+/m0/s1
InChIKeyBUVCZKLVGGUFQE-SNYQGGCLSA-N
XLogP2.13
TPSA156.88 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.80
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
2-benzyl-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-(propylsulfonylamino)hexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-morpholin-4-yl-4-oxobutanamide
CID 67908515
(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
(2S)-N-[(2R)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-4-morpholin-4-yl-4-oxobutanamide
CID 67847838
(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
acetic acid;(2R)-4-[4-(aminomethyl)piperidin-1-yl]-2-benzyl-N-[(2S)-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]-4-oxobutanamide
CID 67826267
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)-4-cyclobutyl-1-cyclohexyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide
CID 22845077
(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
(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-imidazol-1-yl-1-oxopropan-2-yl]-4-morpholin-4-yl-4-oxobutanamide
CID 10461792
(2S)-2-benzyl-3-tert-butylsulfonyl-N-[(2S)-1-[[(2S,3R,4R)-1-cyclohexyl-3,4-dihydroxy-4-phenylbutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanamide
CID 22845071
2-benzyl-4-[3,4-bis(methoxymethoxy)pyrrolidin-1-yl]-N-[1-[[3-cyclohexyl-1-(3-ethyl-2-oxo-1,3-oxazolidin-5-yl)-1-hydroxypropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-oxobutanamide
CID 23277741

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1)[C@H](CC(=O)N1CCOCC1)Cc1ccccc1.
What is the InChIKey of (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?
The InChIKey is BUVCZKLVGGUFQE-SNYQGGCLSA-N. The full InChI is InChI=1S/C34H49N5O6/c40-30(39-13-15-45-16-14-39)19-26(17-23-7-3-1-4-8-23)33(43)38-29(20-27-21-35-22-36-27)34(44)37-28(18-24-9-5-2-6-10-24)32(42)31(41)25-11-12-25/h1,3-4,7-8,21-22,24-26,28-29,31-32,41-42H,2,5-6,9-20H2,(H,35,36)(H,37,44)(H,38,43)/t26-,28-,29-,31-,32+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 623.80 g/mol, XLogP of 2.13, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 22845082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).