(2S)-2-[3-(3-hydroxyphenyl)propanoylamino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide

C28H30N4O3 — CID 174404175

IUPAC(2S)-2-[3-(3-hydroxyphenyl)propanoylamino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide
SMILESC[C@H](NC(=O)CCc1cccc(O)c1)C(=O)N[C@@H]1CN(C)c2ccccc2C(c2ccccc2)=N1
InChIInChI=1S/C28H30N4O3/c1-19(29-26(34)16-15-20-9-8-12-22(33)17-20)28(35)31-25-18-32(2)24-14-7-6-13-23(24)27(30-25)21-10-4-3-5-11-21/h3-14,17,19,25,33H,15-16,18H2,1-2H3,(H,29,34)(H,31,35)/t19-,25+/m0/s1
InChIKeyIDXNZUAUHQHSIP-UQBPGWFLSA-N
MW470.57 g/mol
LogP3.26
Rot. Bonds7

About (2S)-2-[3-(3-hydroxyphenyl)propanoylamino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide

(2S)-2-[3-(3-hydroxyphenyl)propanoylamino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide (PubChem CID 174404175) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is (2S)-2-[3-(3-hydroxyphenyl)propanoylamino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-(3-hydroxyphenyl)propanoylamino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide
PubChem CID174404175
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name(2S)-2-[3-(3-hydroxyphenyl)propanoylamino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide
SMILESC[C@H](NC(=O)CCc1cccc(O)c1)C(=O)N[C@@H]1CN(C)c2ccccc2C(c2ccccc2)=N1
InChIInChI=1S/C28H30N4O3/c1-19(29-26(34)16-15-20-9-8-12-22(33)17-20)28(35)31-25-18-32(2)24-14-7-6-13-23(24)27(30-25)21-10-4-3-5-11-21/h3-14,17,19,25,33H,15-16,18H2,1-2H3,(H,29,34)(H,31,35)/t19-,25+/m0/s1
InChIKeyIDXNZUAUHQHSIP-UQBPGWFLSA-N
XLogP3.26
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3-hydroxyphenyl)propanoylamino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide?
The IUPAC name of (2S)-2-[3-(3-hydroxyphenyl)propanoylamino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide (CID 174404175) is (2S)-2-[3-(3-hydroxyphenyl)propanoylamino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide.
What is the SMILES notation for (2S)-2-[3-(3-hydroxyphenyl)propanoylamino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide?
The canonical SMILES for (2S)-2-[3-(3-hydroxyphenyl)propanoylamino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide is C[C@H](NC(=O)CCc1cccc(O)c1)C(=O)N[C@@H]1CN(C)c2ccccc2C(c2ccccc2)=N1.
What is the InChIKey of (2S)-2-[3-(3-hydroxyphenyl)propanoylamino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide?
The InChIKey is IDXNZUAUHQHSIP-UQBPGWFLSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-19(29-26(34)16-15-20-9-8-12-22(33)17-20)28(35)31-25-18-32(2)24-14-7-6-13-23(24)27(30-25)21-10-4-3-5-11-21/h3-14,17,19,25,33H,15-16,18H2,1-2H3,(H,29,34)(H,31,35)/t19-,25+/m0/s1.
What are the key properties of (2S)-2-[3-(3-hydroxyphenyl)propanoylamino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide?
(2S)-2-[3-(3-hydroxyphenyl)propanoylamino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide has a molecular weight of 470.57 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3-hydroxyphenyl)propanoylamino]-N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 174404175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).