(2S)-N-[(3S)-1-(1H-indole-5-carbonyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

C34H33N5O3 — CID 122531550

IUPAC(2S)-N-[(3S)-1-(1H-indole-5-carbonyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc3[nH]ccc3c2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
InChIInChI=1S/C34H33N5O3/c1-21-12-13-23-8-4-5-9-26(23)27(21)19-38-30-10-6-7-11-31(30)39(20-29(34(38)42)37-32(40)22(2)35-3)33(41)25-14-15-28-24(18-25)16-17-36-28/h4-18,22,29,35-36H,19-20H2,1-3H3,(H,37,40)/t22-,29-/m0/s1
InChIKeyMGSWRKGONRFVIE-ZTOMLWHTSA-N
MW559.67 g/mol
LogP4.92
Rot. Bonds6

About (2S)-N-[(3S)-1-(1H-indole-5-carbonyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

(2S)-N-[(3S)-1-(1H-indole-5-carbonyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 122531550) has the molecular formula C34H33N5O3 and a molecular weight of 559.67 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-(1H-indole-5-carbonyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1-(1H-indole-5-carbonyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
PubChem CID122531550
Molecular FormulaC34H33N5O3
Molecular Weight559.67 g/mol
Exact Mass559.26
IUPAC Name(2S)-N-[(3S)-1-(1H-indole-5-carbonyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc3[nH]ccc3c2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
InChIInChI=1S/C34H33N5O3/c1-21-12-13-23-8-4-5-9-26(23)27(21)19-38-30-10-6-7-11-31(30)39(20-29(34(38)42)37-32(40)22(2)35-3)33(41)25-14-15-28-24(18-25)16-17-36-28/h4-18,22,29,35-36H,19-20H2,1-3H3,(H,37,40)/t22-,29-/m0/s1
InChIKeyMGSWRKGONRFVIE-ZTOMLWHTSA-N
XLogP4.92
TPSA97.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.67
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-(1H-indole-5-carbonyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S)-1-(1H-indole-5-carbonyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 122531550) is (2S)-N-[(3S)-1-(1H-indole-5-carbonyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S)-1-(1H-indole-5-carbonyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S)-1-(1H-indole-5-carbonyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc3[nH]ccc3c2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O.
What is the InChIKey of (2S)-N-[(3S)-1-(1H-indole-5-carbonyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is MGSWRKGONRFVIE-ZTOMLWHTSA-N. The full InChI is InChI=1S/C34H33N5O3/c1-21-12-13-23-8-4-5-9-26(23)27(21)19-38-30-10-6-7-11-31(30)39(20-29(34(38)42)37-32(40)22(2)35-3)33(41)25-14-15-28-24(18-25)16-17-36-28/h4-18,22,29,35-36H,19-20H2,1-3H3,(H,37,40)/t22-,29-/m0/s1.
What are the key properties of (2S)-N-[(3S)-1-(1H-indole-5-carbonyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S)-1-(1H-indole-5-carbonyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 559.67 g/mol, XLogP of 4.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1-(1H-indole-5-carbonyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 122531550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).