propan-2-yl (2S,3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoyl]amino]butanoate

C32H41N5O7 — CID 102059571

IUPACpropan-2-yl (2S,3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoyl]amino]butanoate
SMILESCC(C)OC(=O)[C@@H](O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12
InChIInChI=1S/C32H41N5O7/c1-20(2)44-32(42)29(39)21(3)35-31(41)27(17-25-18-33-19-34-25)36-30(40)24(16-28(38)37-11-13-43-14-12-37)15-23-9-6-8-22-7-4-5-10-26(22)23/h4-10,18-21,24,27,29,39H,11-17H2,1-3H3,(H,33,34)(H,35,41)(H,36,40)/t21-,24?,27-,29-/m0/s1
InChIKeyQERMJQOGPNZSMN-DHPUJBIGSA-N
MW607.71 g/mol
LogP1.52
Rot. Bonds13

About propan-2-yl (2S,3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoyl]amino]butanoate

propan-2-yl (2S,3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoyl]amino]butanoate (PubChem CID 102059571) has the molecular formula C32H41N5O7 and a molecular weight of 607.71 g/mol. Its IUPAC name is propan-2-yl (2S,3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoyl]amino]butanoate.

Molecular Properties

Compound Namepropan-2-yl (2S,3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoyl]amino]butanoate
PubChem CID102059571
Molecular FormulaC32H41N5O7
Molecular Weight607.71 g/mol
Exact Mass607.30
IUPAC Namepropan-2-yl (2S,3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoyl]amino]butanoate
SMILESCC(C)OC(=O)[C@@H](O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12
InChIInChI=1S/C32H41N5O7/c1-20(2)44-32(42)29(39)21(3)35-31(41)27(17-25-18-33-19-34-25)36-30(40)24(16-28(38)37-11-13-43-14-12-37)15-23-9-6-8-22-7-4-5-10-26(22)23/h4-10,18-21,24,27,29,39H,11-17H2,1-3H3,(H,33,34)(H,35,41)(H,36,40)/t21-,24?,27-,29-/m0/s1
InChIKeyQERMJQOGPNZSMN-DHPUJBIGSA-N
XLogP1.52
TPSA162.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.71
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze propan-2-yl (2S,3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoyl]amino]butanoate with MolForge

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Related Compounds

propan-2-yl (5S)-3-[amino(cyclohexyl)methyl]-2-hydroxy-6-(1H-imidazol-5-yl)-5-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-4-oxohexanoate
CID 70362705
(2S)-3-(1H-imidazol-5-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoic acid;hydrate
CID 70362710
methyl (3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl]amino]-5-methylhexanoate
CID 15924139
N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(4-aminopiperidin-1-yl)-2-(naphthalen-1-ylmethyl)-4-oxobutanamide
CID 70043239
(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)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl azide
CID 18607227
3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoyl]amino]-6-methylheptanamide
CID 70460235
(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
N-[3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide
CID 19593532
(2R)-4-[4-(aminomethyl)piperidin-1-yl]-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]-2-(naphthalen-1-ylmethyl)-4-oxobutanamide
CID 15714087
propan-2-yl (3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoate
CID 70362384
N-[(2S)-1-[[(3S,4S)-1-hydrazinyl-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide
CID 15594287

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoyl]amino]butanoate?
The IUPAC name of propan-2-yl (2S,3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoyl]amino]butanoate (CID 102059571) is propan-2-yl (2S,3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoyl]amino]butanoate.
What is the SMILES notation for propan-2-yl (2S,3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoyl]amino]butanoate?
The canonical SMILES for propan-2-yl (2S,3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoyl]amino]butanoate is CC(C)OC(=O)[C@@H](O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(CC(=O)N1CCOCC1)Cc1cccc2ccccc12.
What is the InChIKey of propan-2-yl (2S,3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoyl]amino]butanoate?
The InChIKey is QERMJQOGPNZSMN-DHPUJBIGSA-N. The full InChI is InChI=1S/C32H41N5O7/c1-20(2)44-32(42)29(39)21(3)35-31(41)27(17-25-18-33-19-34-25)36-30(40)24(16-28(38)37-11-13-43-14-12-37)15-23-9-6-8-22-7-4-5-10-26(22)23/h4-10,18-21,24,27,29,39H,11-17H2,1-3H3,(H,33,34)(H,35,41)(H,36,40)/t21-,24?,27-,29-/m0/s1.
What are the key properties of propan-2-yl (2S,3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoyl]amino]butanoate?
propan-2-yl (2S,3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoyl]amino]butanoate has a molecular weight of 607.71 g/mol, XLogP of 1.52, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S,3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoyl]amino]butanoate is sourced from PubChem (CID 102059571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).