tert-butyl 3-[3-oxo-7-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]benzoyl]amino]-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propanoate

C32H35N5O6 — CID 23291027

IUPACtert-butyl 3-[3-oxo-7-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]benzoyl]amino]-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1Cc2cc(NC(=O)c3ccc(/C(N)=N\C(=O)OCc4ccccc4)cc3)ccc2NCC1=O
InChIInChI=1S/C32H35N5O6/c1-32(2,3)43-28(39)15-16-37-19-24-17-25(13-14-26(24)34-18-27(37)38)35-30(40)23-11-9-22(10-12-23)29(33)36-31(41)42-20-21-7-5-4-6-8-21/h4-14,17,34H,15-16,18-20H2,1-3H3,(H,35,40)(H2,33,36,41)
InChIKeyXRDNVQORVUHYGC-UHFFFAOYSA-N
MW585.66 g/mol
LogP4.47
Rot. Bonds8

About tert-butyl 3-[3-oxo-7-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]benzoyl]amino]-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propanoate

tert-butyl 3-[3-oxo-7-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]benzoyl]amino]-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propanoate (PubChem CID 23291027) has the molecular formula C32H35N5O6 and a molecular weight of 585.66 g/mol. Its IUPAC name is tert-butyl 3-[3-oxo-7-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]benzoyl]amino]-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-oxo-7-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]benzoyl]amino]-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propanoate
PubChem CID23291027
Molecular FormulaC32H35N5O6
Molecular Weight585.66 g/mol
Exact Mass585.26
IUPAC Nametert-butyl 3-[3-oxo-7-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]benzoyl]amino]-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1Cc2cc(NC(=O)c3ccc(/C(N)=N\C(=O)OCc4ccccc4)cc3)ccc2NCC1=O
InChIInChI=1S/C32H35N5O6/c1-32(2,3)43-28(39)15-16-37-19-24-17-25(13-14-26(24)34-18-27(37)38)35-30(40)23-11-9-22(10-12-23)29(33)36-31(41)42-20-21-7-5-4-6-8-21/h4-14,17,34H,15-16,18-20H2,1-3H3,(H,35,40)(H2,33,36,41)
InChIKeyXRDNVQORVUHYGC-UHFFFAOYSA-N
XLogP4.47
TPSA152.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.66
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 59909723
benzyl (NZ)-N-[amino-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]carbamate
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benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515500
tert-butyl 3-[1-formamido-3-oxo-7-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]-2,5-dihydro-1,4-benzodiazepin-4-yl]propanoate
CID 173328798
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CID 70050280
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CID 22451769
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tert-butyl 2-[2-[2-methoxy-2-oxo-1-[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]anilino]ethyl]phenyl]benzoate
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CID 33076527
benzyl 3-[[3-[[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]methyl]benzoyl]amino]propanoate
CID 54178877
tert-butyl 2-[7-[[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate
CID 10577968

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-oxo-7-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]benzoyl]amino]-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propanoate?
The IUPAC name of tert-butyl 3-[3-oxo-7-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]benzoyl]amino]-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propanoate (CID 23291027) is tert-butyl 3-[3-oxo-7-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]benzoyl]amino]-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[3-oxo-7-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]benzoyl]amino]-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propanoate?
The canonical SMILES for tert-butyl 3-[3-oxo-7-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]benzoyl]amino]-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propanoate is CC(C)(C)OC(=O)CCN1Cc2cc(NC(=O)c3ccc(/C(N)=N\C(=O)OCc4ccccc4)cc3)ccc2NCC1=O.
What is the InChIKey of tert-butyl 3-[3-oxo-7-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]benzoyl]amino]-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propanoate?
The InChIKey is XRDNVQORVUHYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O6/c1-32(2,3)43-28(39)15-16-37-19-24-17-25(13-14-26(24)34-18-27(37)38)35-30(40)23-11-9-22(10-12-23)29(33)36-31(41)42-20-21-7-5-4-6-8-21/h4-14,17,34H,15-16,18-20H2,1-3H3,(H,35,40)(H2,33,36,41).
What are the key properties of tert-butyl 3-[3-oxo-7-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]benzoyl]amino]-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propanoate?
tert-butyl 3-[3-oxo-7-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]benzoyl]amino]-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propanoate has a molecular weight of 585.66 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-oxo-7-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]benzoyl]amino]-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propanoate is sourced from PubChem (CID 23291027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).