2-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R,4R,5R)-1-cyclohexyl-3,4,5,6-tetrahydroxyhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide

C32H50N6O7 — CID 67863708

IUPAC2-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R,4R,5R)-1-cyclohexyl-3,4,5,6-tetrahydroxyhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide
SMILESCC(C)C(N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C32H50N6O7/c1-19(2)27(33)32(45)38-24(14-21-11-7-4-8-12-21)30(43)37-25(15-22-16-34-18-35-22)31(44)36-23(13-20-9-5-3-6-10-20)28(41)29(42)26(40)17-39/h4,7-8,11-12,16,18-20,23-29,39-42H,3,5-6,9-10,13-15,17,33H2,1-2H3,(H,34,35)(H,36,44)(H,37,43)(H,38,45)/t23-,24-,25-,26+,27?,28+,29-/m0/s1
InChIKeyBQZDTBULHWZPEB-ADIFAQJGSA-N
MW630.79 g/mol
LogP-0.32
Rot. Bonds17

About 2-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R,4R,5R)-1-cyclohexyl-3,4,5,6-tetrahydroxyhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide

2-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R,4R,5R)-1-cyclohexyl-3,4,5,6-tetrahydroxyhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide (PubChem CID 67863708) has the molecular formula C32H50N6O7 and a molecular weight of 630.79 g/mol. Its IUPAC name is 2-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R,4R,5R)-1-cyclohexyl-3,4,5,6-tetrahydroxyhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name2-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R,4R,5R)-1-cyclohexyl-3,4,5,6-tetrahydroxyhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide
PubChem CID67863708
Molecular FormulaC32H50N6O7
Molecular Weight630.79 g/mol
Exact Mass630.37
IUPAC Name2-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R,4R,5R)-1-cyclohexyl-3,4,5,6-tetrahydroxyhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide
SMILESCC(C)C(N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C32H50N6O7/c1-19(2)27(33)32(45)38-24(14-21-11-7-4-8-12-21)30(43)37-25(15-22-16-34-18-35-22)31(44)36-23(13-20-9-5-3-6-10-20)28(41)29(42)26(40)17-39/h4,7-8,11-12,16,18-20,23-29,39-42H,3,5-6,9-10,13-15,17,33H2,1-2H3,(H,34,35)(H,36,44)(H,37,43)(H,38,45)/t23-,24-,25-,26+,27?,28+,29-/m0/s1
InChIKeyBQZDTBULHWZPEB-ADIFAQJGSA-N
XLogP-0.32
TPSA222.92 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.79
LogP ≤ 5-0.32
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 2-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R,4R,5R)-1-cyclohexyl-3,4,5,6-tetrahydroxyhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide with MolForge

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Related Compounds

(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
N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide
CID 14212950
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
[(2S)-1-[[(2S)-1-[[(2S,3R,5S)-1-cyclohexyl-5-ethyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 67876591
(3S,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-cyclohexyl-3-hydroxy-N-(2-methylpropyl)pentanamide
CID 70368972
2-benzyl-N'-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanediamide
CID 22847788
(2S)-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(dibenzylcarbamoylamino)-3-phenylpropanamide
CID 54131611
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18751352
(2S)-2-[3-(4-aminophenyl)prop-2-enoylamino]-N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-5-ethyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 67876503
(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)-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
4-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,5-dihydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide
CID 15021699

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R,4R,5R)-1-cyclohexyl-3,4,5,6-tetrahydroxyhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide?
The IUPAC name of 2-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R,4R,5R)-1-cyclohexyl-3,4,5,6-tetrahydroxyhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide (CID 67863708) is 2-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R,4R,5R)-1-cyclohexyl-3,4,5,6-tetrahydroxyhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide.
What is the SMILES notation for 2-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R,4R,5R)-1-cyclohexyl-3,4,5,6-tetrahydroxyhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide?
The canonical SMILES for 2-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R,4R,5R)-1-cyclohexyl-3,4,5,6-tetrahydroxyhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide is CC(C)C(N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of 2-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R,4R,5R)-1-cyclohexyl-3,4,5,6-tetrahydroxyhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide?
The InChIKey is BQZDTBULHWZPEB-ADIFAQJGSA-N. The full InChI is InChI=1S/C32H50N6O7/c1-19(2)27(33)32(45)38-24(14-21-11-7-4-8-12-21)30(43)37-25(15-22-16-34-18-35-22)31(44)36-23(13-20-9-5-3-6-10-20)28(41)29(42)26(40)17-39/h4,7-8,11-12,16,18-20,23-29,39-42H,3,5-6,9-10,13-15,17,33H2,1-2H3,(H,34,35)(H,36,44)(H,37,43)(H,38,45)/t23-,24-,25-,26+,27?,28+,29-/m0/s1.
What are the key properties of 2-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R,4R,5R)-1-cyclohexyl-3,4,5,6-tetrahydroxyhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide?
2-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R,4R,5R)-1-cyclohexyl-3,4,5,6-tetrahydroxyhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide has a molecular weight of 630.79 g/mol, XLogP of -0.32, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R,4R,5R)-1-cyclohexyl-3,4,5,6-tetrahydroxyhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 67863708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).