(2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-N'-tritylbutanediamide

C33H29N3O4 — CID 102005856

IUPAC(2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-N'-tritylbutanediamide
SMILESCc1cc(=O)oc2cc(NC(=O)[C@@H](N)CC(=O)NC(c3ccccc3)(c3ccccc3)c3ccccc3)ccc12
InChIInChI=1S/C33H29N3O4/c1-22-19-31(38)40-29-20-26(17-18-27(22)29)35-32(39)28(34)21-30(37)36-33(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20,28H,21,34H2,1H3,(H,35,39)(H,36,37)/t28-/m0/s1
InChIKeyRDJMBTHOOODOBV-NDEPHWFRSA-N
MW531.61 g/mol
LogP4.87
Rot. Bonds8

About (2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-N'-tritylbutanediamide

(2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-N'-tritylbutanediamide (PubChem CID 102005856) has the molecular formula C33H29N3O4 and a molecular weight of 531.61 g/mol. Its IUPAC name is (2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-N'-tritylbutanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-N'-tritylbutanediamide
PubChem CID102005856
Molecular FormulaC33H29N3O4
Molecular Weight531.61 g/mol
Exact Mass531.22
IUPAC Name(2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-N'-tritylbutanediamide
SMILESCc1cc(=O)oc2cc(NC(=O)[C@@H](N)CC(=O)NC(c3ccccc3)(c3ccccc3)c3ccccc3)ccc12
InChIInChI=1S/C33H29N3O4/c1-22-19-31(38)40-29-20-26(17-18-27(22)29)35-32(39)28(34)21-30(37)36-33(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20,28H,21,34H2,1H3,(H,35,39)(H,36,37)/t28-/m0/s1
InChIKeyRDJMBTHOOODOBV-NDEPHWFRSA-N
XLogP4.87
TPSA114.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

benzyl (3S)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate;hydrochloride
CID 74889748
2-amino-4-methyl-N-(4-methyl-2-oxochromen-7-yl)pentanamide
CID 5141464
tert-butyl (3R)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate
CID 122173666
(2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-4-sulfanylbutanamide
CID 71774819
2,5-diamino-N-(4-methyl-2-oxochromen-7-yl)pentanamide
CID 74319438
(2S)-2,5-diamino-N-(4-methyl-2-oxochromen-7-yl)pentanamide;hydrochloride
CID 129319301
N-(4-methyl-2-oxochromen-7-yl)-2-phenoxypropanamide
CID 16551217
N-(4-methyl-2-oxochromen-7-yl)-2-phenylpentanamide
CID 16551195
(3R)-3-(3-carboxypropanoylamino)-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid
CID 102186404
2-amino-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 688482
ethyl N-[(1S)-3-[(4-methyl-2-oxochromen-7-yl)amino]-3-oxo-1-phenylpropyl]carbamate
CID 124548823
1-tert-butyl-3-(4-methyl-2-oxochromen-7-yl)urea
CID 110749119

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-N'-tritylbutanediamide?
The IUPAC name of (2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-N'-tritylbutanediamide (CID 102005856) is (2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-N'-tritylbutanediamide.
What is the SMILES notation for (2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-N'-tritylbutanediamide?
The canonical SMILES for (2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-N'-tritylbutanediamide is Cc1cc(=O)oc2cc(NC(=O)[C@@H](N)CC(=O)NC(c3ccccc3)(c3ccccc3)c3ccccc3)ccc12.
What is the InChIKey of (2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-N'-tritylbutanediamide?
The InChIKey is RDJMBTHOOODOBV-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H29N3O4/c1-22-19-31(38)40-29-20-26(17-18-27(22)29)35-32(39)28(34)21-30(37)36-33(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20,28H,21,34H2,1H3,(H,35,39)(H,36,37)/t28-/m0/s1.
What are the key properties of (2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-N'-tritylbutanediamide?
(2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-N'-tritylbutanediamide has a molecular weight of 531.61 g/mol, XLogP of 4.87, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-N'-tritylbutanediamide is sourced from PubChem (CID 102005856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).