[(2S)-2-[(3-chloro-4-propoxybenzoyl)amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl] hydrogen carbonate

C25H31ClN2O7 — CID 67477303

IUPAC[(2S)-2-[(3-chloro-4-propoxybenzoyl)amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl] hydrogen carbonate
SMILESCCCOc1ccc(C(=O)N[C@H](COC(=O)O)Cc2ccc(NC(=O)OC(C)(C)C)cc2)cc1Cl
InChIInChI=1S/C25H31ClN2O7/c1-5-12-33-21-11-8-17(14-20(21)26)22(29)27-19(15-34-24(31)32)13-16-6-9-18(10-7-16)28-23(30)35-25(2,3)4/h6-11,14,19H,5,12-13,15H2,1-4H3,(H,27,29)(H,28,30)(H,31,32)/t19-/m0/s1
InChIKeySKPLIEJDUQDQMW-IBGZPJMESA-N
MW506.98 g/mol
LogP5.51
Rot. Bonds10

About [(2S)-2-[(3-chloro-4-propoxybenzoyl)amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl] hydrogen carbonate

[(2S)-2-[(3-chloro-4-propoxybenzoyl)amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl] hydrogen carbonate (PubChem CID 67477303) has the molecular formula C25H31ClN2O7 and a molecular weight of 506.98 g/mol. Its IUPAC name is [(2S)-2-[(3-chloro-4-propoxybenzoyl)amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl] hydrogen carbonate.

Molecular Properties

Compound Name[(2S)-2-[(3-chloro-4-propoxybenzoyl)amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl] hydrogen carbonate
PubChem CID67477303
Molecular FormulaC25H31ClN2O7
Molecular Weight506.98 g/mol
Exact Mass506.18
IUPAC Name[(2S)-2-[(3-chloro-4-propoxybenzoyl)amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl] hydrogen carbonate
SMILESCCCOc1ccc(C(=O)N[C@H](COC(=O)O)Cc2ccc(NC(=O)OC(C)(C)C)cc2)cc1Cl
InChIInChI=1S/C25H31ClN2O7/c1-5-12-33-21-11-8-17(14-20(21)26)22(29)27-19(15-34-24(31)32)13-16-6-9-18(10-7-16)28-23(30)35-25(2,3)4/h6-11,14,19H,5,12-13,15H2,1-4H3,(H,27,29)(H,28,30)(H,31,32)/t19-/m0/s1
InChIKeySKPLIEJDUQDQMW-IBGZPJMESA-N
XLogP5.51
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.98
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2S)-2-[(3-chloro-4-propoxybenzoyl)amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl] hydrogen carbonate with MolForge

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Related Compounds

(3S)-3-[(3-chloro-4-propoxybenzoyl)amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butaneperoxoic acid
CID 58001931
N-[(2S)-1-(4-aminophenyl)-4-oxobutan-2-yl]-3-chloro-4-propoxybenzamide
CID 89134981
N-[(2S)-1-[4-(4-tert-butyl-4,5-dihydroimidazol-1-yl)phenyl]-3-hydroxypropan-2-yl]-3-chloro-4-propoxybenzamide
CID 70908519
3-amino-N-(3-chloro-4-propoxyphenyl)-2,2-dimethylpropanamide
CID 81489388
tert-butyl N-[4-chloro-3-(2-propoxyethoxy)phenyl]carbamate
CID 163546426
N-(3-chloro-4-propoxyphenyl)benzamide
CID 47311781
2-amino-N-(3-chloro-4-propoxyphenyl)-2-methylpropanamide
CID 61266597
tert-butyl N-[4-(1-methoxypropan-2-ylcarbamoyl)phenyl]carbamate
CID 45351440
3-chloro-N-[(2S)-1-(4-ethylphenyl)-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
CID 173146094
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-chloro-4-ethoxybenzamide
CID 15991907
tert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate
CID 122648326
tert-butyl N-[4-[(2-butoxy-5-methoxyphenyl)carbamoyl]phenyl]carbamate
CID 35363555

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(3-chloro-4-propoxybenzoyl)amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl] hydrogen carbonate?
The IUPAC name of [(2S)-2-[(3-chloro-4-propoxybenzoyl)amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl] hydrogen carbonate (CID 67477303) is [(2S)-2-[(3-chloro-4-propoxybenzoyl)amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl] hydrogen carbonate.
What is the SMILES notation for [(2S)-2-[(3-chloro-4-propoxybenzoyl)amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl] hydrogen carbonate?
The canonical SMILES for [(2S)-2-[(3-chloro-4-propoxybenzoyl)amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl] hydrogen carbonate is CCCOc1ccc(C(=O)N[C@H](COC(=O)O)Cc2ccc(NC(=O)OC(C)(C)C)cc2)cc1Cl.
What is the InChIKey of [(2S)-2-[(3-chloro-4-propoxybenzoyl)amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl] hydrogen carbonate?
The InChIKey is SKPLIEJDUQDQMW-IBGZPJMESA-N. The full InChI is InChI=1S/C25H31ClN2O7/c1-5-12-33-21-11-8-17(14-20(21)26)22(29)27-19(15-34-24(31)32)13-16-6-9-18(10-7-16)28-23(30)35-25(2,3)4/h6-11,14,19H,5,12-13,15H2,1-4H3,(H,27,29)(H,28,30)(H,31,32)/t19-/m0/s1.
What are the key properties of [(2S)-2-[(3-chloro-4-propoxybenzoyl)amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl] hydrogen carbonate?
[(2S)-2-[(3-chloro-4-propoxybenzoyl)amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl] hydrogen carbonate has a molecular weight of 506.98 g/mol, XLogP of 5.51, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(3-chloro-4-propoxybenzoyl)amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl] hydrogen carbonate is sourced from PubChem (CID 67477303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).