2-[(2R)-8-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

C26H29N5O4 — CID 57112042

IUPAC2-[(2R)-8-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESCn1ccnc1CCNC(=O)c1ccc2c(c1)N[C@H](CC(=O)O)C(=O)N(CCc1ccccc1)C2
InChIInChI=1S/C26H29N5O4/c1-30-14-12-27-23(30)9-11-28-25(34)19-7-8-20-17-31(13-10-18-5-3-2-4-6-18)26(35)22(16-24(32)33)29-21(20)15-19/h2-8,12,14-15,22,29H,9-11,13,16-17H2,1H3,(H,28,34)(H,32,33)/t22-/m1/s1
InChIKeyRTSUIYUFGIJKCE-JOCHJYFZSA-N
MW475.55 g/mol
LogP2.23
Rot. Bonds9

About 2-[(2R)-8-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

2-[(2R)-8-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 57112042) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is 2-[(2R)-8-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R)-8-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID57112042
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Name2-[(2R)-8-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESCn1ccnc1CCNC(=O)c1ccc2c(c1)N[C@H](CC(=O)O)C(=O)N(CCc1ccccc1)C2
InChIInChI=1S/C26H29N5O4/c1-30-14-12-27-23(30)9-11-28-25(34)19-7-8-20-17-31(13-10-18-5-3-2-4-6-18)26(35)22(16-24(32)33)29-21(20)15-19/h2-8,12,14-15,22,29H,9-11,13,16-17H2,1H3,(H,28,34)(H,32,33)/t22-/m1/s1
InChIKeyRTSUIYUFGIJKCE-JOCHJYFZSA-N
XLogP2.23
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-8-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The IUPAC name of 2-[(2R)-8-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (CID 57112042) is 2-[(2R)-8-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R)-8-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R)-8-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is Cn1ccnc1CCNC(=O)c1ccc2c(c1)N[C@H](CC(=O)O)C(=O)N(CCc1ccccc1)C2.
What is the InChIKey of 2-[(2R)-8-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is RTSUIYUFGIJKCE-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-30-14-12-27-23(30)9-11-28-25(34)19-7-8-20-17-31(13-10-18-5-3-2-4-6-18)26(35)22(16-24(32)33)29-21(20)15-19/h2-8,12,14-15,22,29H,9-11,13,16-17H2,1H3,(H,28,34)(H,32,33)/t22-/m1/s1.
What are the key properties of 2-[(2R)-8-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
2-[(2R)-8-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 475.55 g/mol, XLogP of 2.23, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-8-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 57112042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).