[1-[[(3S)-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

C22H21N5O5 — CID 118077086

IUPAC[1-[[(3S)-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
SMILESCC(C(=O)N[C@H]1CN(C(=O)c2ccc(C#N)cc2)c2ccccc2NC1=O)N(C)C(=O)O
InChIInChI=1S/C22H21N5O5/c1-13(26(2)22(31)32)19(28)25-17-12-27(18-6-4-3-5-16(18)24-20(17)29)21(30)15-9-7-14(11-23)8-10-15/h3-10,13,17H,12H2,1-2H3,(H,24,29)(H,25,28)(H,31,32)/t13?,17-/m0/s1
InChIKeyCERAPXHYUAKPDZ-RUINGEJQSA-N
MW435.44 g/mol
LogP1.64
Rot. Bonds4

About [1-[[(3S)-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

[1-[[(3S)-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 118077086) has the molecular formula C22H21N5O5 and a molecular weight of 435.44 g/mol. Its IUPAC name is [1-[[(3S)-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-[[(3S)-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
PubChem CID118077086
Molecular FormulaC22H21N5O5
Molecular Weight435.44 g/mol
Exact Mass435.15
IUPAC Name[1-[[(3S)-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
SMILESCC(C(=O)N[C@H]1CN(C(=O)c2ccc(C#N)cc2)c2ccccc2NC1=O)N(C)C(=O)O
InChIInChI=1S/C22H21N5O5/c1-13(26(2)22(31)32)19(28)25-17-12-27(18-6-4-3-5-16(18)24-20(17)29)21(30)15-9-7-14(11-23)8-10-15/h3-10,13,17H,12H2,1-2H3,(H,24,29)(H,25,28)(H,31,32)/t13?,17-/m0/s1
InChIKeyCERAPXHYUAKPDZ-RUINGEJQSA-N
XLogP1.64
TPSA142.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[[(3S)-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
The IUPAC name of [1-[[(3S)-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (CID 118077086) is [1-[[(3S)-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [1-[[(3S)-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
The canonical SMILES for [1-[[(3S)-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is CC(C(=O)N[C@H]1CN(C(=O)c2ccc(C#N)cc2)c2ccccc2NC1=O)N(C)C(=O)O.
What is the InChIKey of [1-[[(3S)-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
The InChIKey is CERAPXHYUAKPDZ-RUINGEJQSA-N. The full InChI is InChI=1S/C22H21N5O5/c1-13(26(2)22(31)32)19(28)25-17-12-27(18-6-4-3-5-16(18)24-20(17)29)21(30)15-9-7-14(11-23)8-10-15/h3-10,13,17H,12H2,1-2H3,(H,24,29)(H,25,28)(H,31,32)/t13?,17-/m0/s1.
What are the key properties of [1-[[(3S)-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
[1-[[(3S)-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid has a molecular weight of 435.44 g/mol, XLogP of 1.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(3S)-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 118077086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).