(2S,4S)-N-[4-(2-amino-1-hydroxy-2-oxoethyl)thian-4-yl]-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[4-(2-hydroxypropan-2-yl)-1,2-dihydrotriazol-3-yl]pyrrolidine-2-carboxamide

C37H51N7O6S — CID 145422527

IUPAC(2S,4S)-N-[4-(2-amino-1-hydroxy-2-oxoethyl)thian-4-yl]-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[4-(2-hydroxypropan-2-yl)-1,2-dihydrotriazol-3-yl]pyrrolidine-2-carboxamide
SMILESCC(C)(O)C1=CNNN1[C@H]1C[C@@H](C(=O)NC2(C(O)C(N)=O)CCSCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)C1
InChIInChI=1S/C37H51N7O6S/c1-36(2,50)30-21-39-42-44(30)27-20-29(34(48)41-37(31(45)32(38)46)14-16-51-17-15-37)43(22-27)35(49)28(18-23-8-4-3-5-9-23)40-33(47)26-13-12-24-10-6-7-11-25(24)19-26/h6-7,10-13,19,21,23,27-29,31,39,42,45,50H,3-5,8-9,14-18,20,22H2,1-2H3,(H2,38,46)(H,40,47)(H,41,48)/t27-,28+,29-,31?/m0/s1
InChIKeyQEBQRBOYFTZRDS-MWNQHLSZSA-N
MW721.93 g/mol
LogP2.04
Rot. Bonds11

About (2S,4S)-N-[4-(2-amino-1-hydroxy-2-oxoethyl)thian-4-yl]-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[4-(2-hydroxypropan-2-yl)-1,2-dihydrotriazol-3-yl]pyrrolidine-2-carboxamide

(2S,4S)-N-[4-(2-amino-1-hydroxy-2-oxoethyl)thian-4-yl]-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[4-(2-hydroxypropan-2-yl)-1,2-dihydrotriazol-3-yl]pyrrolidine-2-carboxamide (PubChem CID 145422527) has the molecular formula C37H51N7O6S and a molecular weight of 721.93 g/mol. Its IUPAC name is (2S,4S)-N-[4-(2-amino-1-hydroxy-2-oxoethyl)thian-4-yl]-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[4-(2-hydroxypropan-2-yl)-1,2-dihydrotriazol-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[4-(2-amino-1-hydroxy-2-oxoethyl)thian-4-yl]-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[4-(2-hydroxypropan-2-yl)-1,2-dihydrotriazol-3-yl]pyrrolidine-2-carboxamide
PubChem CID145422527
Molecular FormulaC37H51N7O6S
Molecular Weight721.93 g/mol
Exact Mass721.36
IUPAC Name(2S,4S)-N-[4-(2-amino-1-hydroxy-2-oxoethyl)thian-4-yl]-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[4-(2-hydroxypropan-2-yl)-1,2-dihydrotriazol-3-yl]pyrrolidine-2-carboxamide
SMILESCC(C)(O)C1=CNNN1[C@H]1C[C@@H](C(=O)NC2(C(O)C(N)=O)CCSCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)C1
InChIInChI=1S/C37H51N7O6S/c1-36(2,50)30-21-39-42-44(30)27-20-29(34(48)41-37(31(45)32(38)46)14-16-51-17-15-37)43(22-27)35(49)28(18-23-8-4-3-5-9-23)40-33(47)26-13-12-24-10-6-7-11-25(24)19-26/h6-7,10-13,19,21,23,27-29,31,39,42,45,50H,3-5,8-9,14-18,20,22H2,1-2H3,(H2,38,46)(H,40,47)(H,41,48)/t27-,28+,29-,31?/m0/s1
InChIKeyQEBQRBOYFTZRDS-MWNQHLSZSA-N
XLogP2.04
TPSA189.36 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.93
LogP ≤ 52.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze (2S,4S)-N-[4-(2-amino-1-hydroxy-2-oxoethyl)thian-4-yl]-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[4-(2-hydroxypropan-2-yl)-1,2-dihydrotriazol-3-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,4S)-N-[3-(2-amino-1-hydroxy-2-oxoethyl)thiolan-3-yl]-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[4-(2-hydroxypropan-2-yl)-1,2-dihydrotriazol-3-yl]pyrrolidine-2-carboxamide
CID 145422520
(2S,4S)-N-[4-(2-amino-1-hydroxy-2-oxoethyl)piperidin-4-yl]-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide;hydrochloride
CID 142750093
(2S,3R,4R)-N-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclohexyl]-4-azido-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-3-methoxypyrrolidine-2-carboxamide
CID 162478291
(2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-N-(4-oxamoyloxan-4-yl)-4-(2-oxo-1-pyridinyl)pyrrolidine-2-carboxamide
CID 146192103
(2S,4R)-N-(3-amino-2-hydroxy-3-oxopropyl)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 145422493
(2S,4S)-1-[3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-N-(4-oxamoyloxan-4-yl)-4-(6-oxopyridazin-1-yl)pyrrolidine-2-carboxamide
CID 146192405
1-[[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamoylamino]cyclopropane-1-sulfinic acid
CID 155018419
(2S,4S)-1-[3-cyclohexyl-2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide
CID 146192278
methyl (2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[[(Z)-1-hydrazinyl-3-hydroxy-3-methylbut-1-en-2-yl]amino]pyrrolidine-2-carboxylate
CID 145422558
1-[(2R)-3-cyclohexyl-2-[(4-propan-2-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide
CID 153443984
1-[(2R)-3-cyclohexyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide
CID 153443978
1-[(2R)-3-cyclohexyl-2-[[4-(cyclopropylsulfamoyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide
CID 153443948

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[4-(2-amino-1-hydroxy-2-oxoethyl)thian-4-yl]-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[4-(2-hydroxypropan-2-yl)-1,2-dihydrotriazol-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[4-(2-amino-1-hydroxy-2-oxoethyl)thian-4-yl]-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[4-(2-hydroxypropan-2-yl)-1,2-dihydrotriazol-3-yl]pyrrolidine-2-carboxamide (CID 145422527) is (2S,4S)-N-[4-(2-amino-1-hydroxy-2-oxoethyl)thian-4-yl]-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[4-(2-hydroxypropan-2-yl)-1,2-dihydrotriazol-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[4-(2-amino-1-hydroxy-2-oxoethyl)thian-4-yl]-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[4-(2-hydroxypropan-2-yl)-1,2-dihydrotriazol-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[4-(2-amino-1-hydroxy-2-oxoethyl)thian-4-yl]-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[4-(2-hydroxypropan-2-yl)-1,2-dihydrotriazol-3-yl]pyrrolidine-2-carboxamide is CC(C)(O)C1=CNNN1[C@H]1C[C@@H](C(=O)NC2(C(O)C(N)=O)CCSCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)C1.
What is the InChIKey of (2S,4S)-N-[4-(2-amino-1-hydroxy-2-oxoethyl)thian-4-yl]-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[4-(2-hydroxypropan-2-yl)-1,2-dihydrotriazol-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is QEBQRBOYFTZRDS-MWNQHLSZSA-N. The full InChI is InChI=1S/C37H51N7O6S/c1-36(2,50)30-21-39-42-44(30)27-20-29(34(48)41-37(31(45)32(38)46)14-16-51-17-15-37)43(22-27)35(49)28(18-23-8-4-3-5-9-23)40-33(47)26-13-12-24-10-6-7-11-25(24)19-26/h6-7,10-13,19,21,23,27-29,31,39,42,45,50H,3-5,8-9,14-18,20,22H2,1-2H3,(H2,38,46)(H,40,47)(H,41,48)/t27-,28+,29-,31?/m0/s1.
What are the key properties of (2S,4S)-N-[4-(2-amino-1-hydroxy-2-oxoethyl)thian-4-yl]-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[4-(2-hydroxypropan-2-yl)-1,2-dihydrotriazol-3-yl]pyrrolidine-2-carboxamide?
(2S,4S)-N-[4-(2-amino-1-hydroxy-2-oxoethyl)thian-4-yl]-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[4-(2-hydroxypropan-2-yl)-1,2-dihydrotriazol-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 721.93 g/mol, XLogP of 2.04, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[4-(2-amino-1-hydroxy-2-oxoethyl)thian-4-yl]-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[4-(2-hydroxypropan-2-yl)-1,2-dihydrotriazol-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 145422527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).