benzhydryl (2R,3R,4R)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate

C37H49N5O9 — CID 173278156

IUPACbenzhydryl (2R,3R,4R)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@@H]1C=C(C(=O)OC(c2ccccc2)c2ccccc2)O[C@@H](C(=O)N(C)CCC)[C@@H]1NC(C)=O
InChIInChI=1S/C37H49N5O9/c1-10-21-41(9)31(44)30-28(39-23(2)43)26(42(35(47)51-37(6,7)8)33(38)40-34(46)50-36(3,4)5)22-27(48-30)32(45)49-29(24-17-13-11-14-18-24)25-19-15-12-16-20-25/h11-20,22,26,28-30H,10,21H2,1-9H3,(H,39,43)(H2,38,40,46)/t26-,28-,30-/m1/s1
InChIKeyZHRBZHKIGTXOCJ-YQKLYGQBSA-N
MW707.83 g/mol
LogP5.04
Rot. Bonds9

About benzhydryl (2R,3R,4R)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate

benzhydryl (2R,3R,4R)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 173278156) has the molecular formula C37H49N5O9 and a molecular weight of 707.83 g/mol. Its IUPAC name is benzhydryl (2R,3R,4R)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2R,3R,4R)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID173278156
Molecular FormulaC37H49N5O9
Molecular Weight707.83 g/mol
Exact Mass707.35
IUPAC Namebenzhydryl (2R,3R,4R)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@@H]1C=C(C(=O)OC(c2ccccc2)c2ccccc2)O[C@@H](C(=O)N(C)CCC)[C@@H]1NC(C)=O
InChIInChI=1S/C37H49N5O9/c1-10-21-41(9)31(44)30-28(39-23(2)43)26(42(35(47)51-37(6,7)8)33(38)40-34(46)50-36(3,4)5)22-27(48-30)32(45)49-29(24-17-13-11-14-18-24)25-19-15-12-16-20-25/h11-20,22,26,28-30H,10,21H2,1-9H3,(H,39,43)(H2,38,40,46)/t26-,28-,30-/m1/s1
InChIKeyZHRBZHKIGTXOCJ-YQKLYGQBSA-N
XLogP5.04
TPSA176.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.83
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(anilinomethyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 139533782
(2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid
CID 57271401
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-phenylmethoxyethyl)carbamate
CID 141206096
tert-butyl N-[(2-methylphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 177409125
tert-butyl N-(furan-2-yl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 175510299
tert-butyl N-[2-[butyl(methyl)amino]-2-oxo-1-phenylethyl]carbamate
CID 110415926
3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 78113368
4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 76761337
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(E)-3-naphthalen-1-ylprop-2-enyl]carbamate
CID 138974331
tert-butyl 2-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 141015215
tert-butyl N-[[2-(benzylamino)-5-[ethyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 172717774
1-O-benzhydryl 3-O-tert-butyl propanedioate
CID 71746700

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R,3R,4R)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of benzhydryl (2R,3R,4R)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 173278156) is benzhydryl (2R,3R,4R)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for benzhydryl (2R,3R,4R)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for benzhydryl (2R,3R,4R)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate is [H]/N=C(\NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@@H]1C=C(C(=O)OC(c2ccccc2)c2ccccc2)O[C@@H](C(=O)N(C)CCC)[C@@H]1NC(C)=O.
What is the InChIKey of benzhydryl (2R,3R,4R)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is ZHRBZHKIGTXOCJ-YQKLYGQBSA-N. The full InChI is InChI=1S/C37H49N5O9/c1-10-21-41(9)31(44)30-28(39-23(2)43)26(42(35(47)51-37(6,7)8)33(38)40-34(46)50-36(3,4)5)22-27(48-30)32(45)49-29(24-17-13-11-14-18-24)25-19-15-12-16-20-25/h11-20,22,26,28-30H,10,21H2,1-9H3,(H,39,43)(H2,38,40,46)/t26-,28-,30-/m1/s1.
What are the key properties of benzhydryl (2R,3R,4R)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate?
benzhydryl (2R,3R,4R)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 707.83 g/mol, XLogP of 5.04, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2R,3R,4R)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 173278156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).