tert-butyl 3-[1-formamido-3-oxo-7-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]-2,5-dihydro-1,4-benzodiazepin-4-yl]propanoate

C32H35N5O6 — CID 173328798

IUPACtert-butyl 3-[1-formamido-3-oxo-7-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]-2,5-dihydro-1,4-benzodiazepin-4-yl]propanoate
SMILES[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(-c2ccc3c(c2)CN(CCC(=O)OC(C)(C)C)C(=O)CN3NC=O)cc1
InChIInChI=1S/C32H35N5O6/c1-32(2,3)43-29(40)15-16-36-18-26-17-25(13-14-27(26)37(34-21-38)19-28(36)39)23-9-11-24(12-10-23)30(33)35-31(41)42-20-22-7-5-4-6-8-22/h4-14,17,21H,15-16,18-20H2,1-3H3,(H,34,38)(H2,33,35,41)
InChIKeyGEHJSAHOUPRLNP-UHFFFAOYSA-N
MW585.66 g/mol
LogP4.15
Rot. Bonds9

About tert-butyl 3-[1-formamido-3-oxo-7-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]-2,5-dihydro-1,4-benzodiazepin-4-yl]propanoate

tert-butyl 3-[1-formamido-3-oxo-7-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]-2,5-dihydro-1,4-benzodiazepin-4-yl]propanoate (PubChem CID 173328798) has the molecular formula C32H35N5O6 and a molecular weight of 585.66 g/mol. Its IUPAC name is tert-butyl 3-[1-formamido-3-oxo-7-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]-2,5-dihydro-1,4-benzodiazepin-4-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[1-formamido-3-oxo-7-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]-2,5-dihydro-1,4-benzodiazepin-4-yl]propanoate
PubChem CID173328798
Molecular FormulaC32H35N5O6
Molecular Weight585.66 g/mol
Exact Mass585.26
IUPAC Nametert-butyl 3-[1-formamido-3-oxo-7-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]-2,5-dihydro-1,4-benzodiazepin-4-yl]propanoate
SMILES[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(-c2ccc3c(c2)CN(CCC(=O)OC(C)(C)C)C(=O)CN3NC=O)cc1
InChIInChI=1S/C32H35N5O6/c1-32(2,3)43-29(40)15-16-36-18-26-17-25(13-14-27(26)37(34-21-38)19-28(36)39)23-9-11-24(12-10-23)30(33)35-31(41)42-20-22-7-5-4-6-8-22/h4-14,17,21H,15-16,18-20H2,1-3H3,(H,34,38)(H2,33,35,41)
InChIKeyGEHJSAHOUPRLNP-UHFFFAOYSA-N
XLogP4.15
TPSA141.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.66
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate
CID 152773240
tert-butyl 3-[3-oxo-7-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]benzoyl]amino]-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propanoate
CID 23291027
3-[[2-[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenyl]acetyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate
CID 173363274
tert-butyl 2-[4-[[2-[4-(N-phenylmethoxycarbonylcarbamimidoyl)anilino]acetyl]amino]phenoxy]acetate
CID 139672023
benzyl N-(2-benzofuran-5-carboximidoyl)carbamate
CID 140970983
benzyl N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;benzyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate
CID 158444700
2-[6-(N-phenylmethoxycarbonylcarbamimidoyl)naphthalen-2-yl]oxyacetic acid
CID 139662112
ethyl 2-[1-amino-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]benzimidazol-2-yl]acetate
CID 173316910
5-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 124544363
benzyl (3R)-3-[3-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoylamino]butanoate
CID 173250399
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
benzyl 3-[1-methyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate
CID 22905216

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-formamido-3-oxo-7-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]-2,5-dihydro-1,4-benzodiazepin-4-yl]propanoate?
The IUPAC name of tert-butyl 3-[1-formamido-3-oxo-7-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]-2,5-dihydro-1,4-benzodiazepin-4-yl]propanoate (CID 173328798) is tert-butyl 3-[1-formamido-3-oxo-7-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]-2,5-dihydro-1,4-benzodiazepin-4-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[1-formamido-3-oxo-7-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]-2,5-dihydro-1,4-benzodiazepin-4-yl]propanoate?
The canonical SMILES for tert-butyl 3-[1-formamido-3-oxo-7-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]-2,5-dihydro-1,4-benzodiazepin-4-yl]propanoate is [H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(-c2ccc3c(c2)CN(CCC(=O)OC(C)(C)C)C(=O)CN3NC=O)cc1.
What is the InChIKey of tert-butyl 3-[1-formamido-3-oxo-7-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]-2,5-dihydro-1,4-benzodiazepin-4-yl]propanoate?
The InChIKey is GEHJSAHOUPRLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O6/c1-32(2,3)43-29(40)15-16-36-18-26-17-25(13-14-27(26)37(34-21-38)19-28(36)39)23-9-11-24(12-10-23)30(33)35-31(41)42-20-22-7-5-4-6-8-22/h4-14,17,21H,15-16,18-20H2,1-3H3,(H,34,38)(H2,33,35,41).
What are the key properties of tert-butyl 3-[1-formamido-3-oxo-7-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]-2,5-dihydro-1,4-benzodiazepin-4-yl]propanoate?
tert-butyl 3-[1-formamido-3-oxo-7-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]-2,5-dihydro-1,4-benzodiazepin-4-yl]propanoate has a molecular weight of 585.66 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-formamido-3-oxo-7-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]-2,5-dihydro-1,4-benzodiazepin-4-yl]propanoate is sourced from PubChem (CID 173328798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).