2-[(2R)-8-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid

C32H37N5O5 — CID 173270065

IUPAC2-[(2R)-8-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)c1ccc(NC(=O)c2ccc3c(c2)N[C@H](CC(=O)O)CN(CCc2ccccc2)C3)cc1
InChIInChI=1S/C32H37N5O5/c1-32(2,3)42-31(41)36-29(33)22-11-13-25(14-12-22)35-30(40)23-9-10-24-19-37(16-15-21-7-5-4-6-8-21)20-26(18-28(38)39)34-27(24)17-23/h4-14,17,26,34H,15-16,18-20H2,1-3H3,(H,35,40)(H,38,39)(H2,33,36,41)/t26-/m1/s1
InChIKeyDQAZEEWZRSCUGB-AREMUKBSSA-N
MW571.68 g/mol
LogP5.10
Rot. Bonds8

About 2-[(2R)-8-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid

2-[(2R)-8-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 173270065) has the molecular formula C32H37N5O5 and a molecular weight of 571.68 g/mol. Its IUPAC name is 2-[(2R)-8-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R)-8-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID173270065
Molecular FormulaC32H37N5O5
Molecular Weight571.68 g/mol
Exact Mass571.28
IUPAC Name2-[(2R)-8-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)c1ccc(NC(=O)c2ccc3c(c2)N[C@H](CC(=O)O)CN(CCc2ccccc2)C3)cc1
InChIInChI=1S/C32H37N5O5/c1-32(2,3)42-31(41)36-29(33)22-11-13-25(14-12-22)35-30(40)23-9-10-24-19-37(16-15-21-7-5-4-6-8-21)20-26(18-28(38)39)34-27(24)17-23/h4-14,17,26,34H,15-16,18-20H2,1-3H3,(H,35,40)(H,38,39)(H2,33,36,41)/t26-/m1/s1
InChIKeyDQAZEEWZRSCUGB-AREMUKBSSA-N
XLogP5.10
TPSA143.85 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 55.10
H-Bond Donors ≤ 55
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

2-[(2S)-8-[(4-carbamimidoylphenyl)carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid
CID 100989181
2-[8-[(4-methanehydrazonoylphenyl)carbamoyl]-5-oxo-4-(2-phenylethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 70139499
2-[(2R)-8-[[4-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 21345314
tert-butyl N-[[1-(2-phenylethyl)pyrrolidin-3-yl]amino]carbamate
CID 107237024
benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515500
2-[8-[(4-carbamimidoylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid
CID 23291019
2-[7-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 19048788
4-[[1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoylamino]benzoic acid
CID 139923956
3-[[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methyl]-N-phenylbenzamide
CID 146143912
tert-butyl 2-[4-[[2-[4-(N-phenylmethoxycarbonylcarbamimidoyl)anilino]acetyl]amino]phenoxy]acetate
CID 139672023
(2S)-2-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid
CID 70092681
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-8-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid?
The IUPAC name of 2-[(2R)-8-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid (CID 173270065) is 2-[(2R)-8-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R)-8-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R)-8-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid is [H]/N=C(\NC(=O)OC(C)(C)C)c1ccc(NC(=O)c2ccc3c(c2)N[C@H](CC(=O)O)CN(CCc2ccccc2)C3)cc1.
What is the InChIKey of 2-[(2R)-8-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is DQAZEEWZRSCUGB-AREMUKBSSA-N. The full InChI is InChI=1S/C32H37N5O5/c1-32(2,3)42-31(41)36-29(33)22-11-13-25(14-12-22)35-30(40)23-9-10-24-19-37(16-15-21-7-5-4-6-8-21)20-26(18-28(38)39)34-27(24)17-23/h4-14,17,26,34H,15-16,18-20H2,1-3H3,(H,35,40)(H,38,39)(H2,33,36,41)/t26-/m1/s1.
What are the key properties of 2-[(2R)-8-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid?
2-[(2R)-8-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 571.68 g/mol, XLogP of 5.10, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-8-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 173270065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).