(4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[amino(3-sulfanylpropyl)amino]-3,4-dihydro-2H-chromene-8-carboxamide

C23H30N4O4S — CID 57229238

IUPAC(4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[amino(3-sulfanylpropyl)amino]-3,4-dihydro-2H-chromene-8-carboxamide
SMILESCOc1ccc(C[C@H](NC(=O)c2cccc3c2OCC[C@@H]3N(N)CCCS)C(N)=O)cc1
InChIInChI=1S/C23H30N4O4S/c1-30-16-8-6-15(7-9-16)14-19(22(24)28)26-23(29)18-5-2-4-17-20(10-12-31-21(17)18)27(25)11-3-13-32/h2,4-9,19-20,32H,3,10-14,25H2,1H3,(H2,24,28)(H,26,29)/t19-,20-/m0/s1
InChIKeyHPBOBVRYBSMTSU-PMACEKPBSA-N
MW458.58 g/mol
LogP1.84
Rot. Bonds10

About (4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[amino(3-sulfanylpropyl)amino]-3,4-dihydro-2H-chromene-8-carboxamide

(4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[amino(3-sulfanylpropyl)amino]-3,4-dihydro-2H-chromene-8-carboxamide (PubChem CID 57229238) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is (4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[amino(3-sulfanylpropyl)amino]-3,4-dihydro-2H-chromene-8-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[amino(3-sulfanylpropyl)amino]-3,4-dihydro-2H-chromene-8-carboxamide
PubChem CID57229238
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC Name(4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[amino(3-sulfanylpropyl)amino]-3,4-dihydro-2H-chromene-8-carboxamide
SMILESCOc1ccc(C[C@H](NC(=O)c2cccc3c2OCC[C@@H]3N(N)CCCS)C(N)=O)cc1
InChIInChI=1S/C23H30N4O4S/c1-30-16-8-6-15(7-9-16)14-19(22(24)28)26-23(29)18-5-2-4-17-20(10-12-31-21(17)18)27(25)11-3-13-32/h2,4-9,19-20,32H,3,10-14,25H2,1H3,(H2,24,28)(H,26,29)/t19-,20-/m0/s1
InChIKeyHPBOBVRYBSMTSU-PMACEKPBSA-N
XLogP1.84
TPSA119.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[amino(3-sulfanylpropyl)amino]-3,4-dihydro-2H-chromene-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[amino(3-sulfanylpropyl)amino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 57295528
4-amino-N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide
CID 70288188
N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 70284949
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 57040035
tert-butyl N-[[(4S)-8-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]-(3-tritylsulfanylpropyl)amino]carbamate
CID 57293495
tert-butyl N-[8-[[(2S)-1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 70280104
tert-butyl N-[(4S)-8-[[(2S)-1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 57000347
(4S)-4-[acetyl-[(1S)-2-(4-cyanophenyl)-1-(1H-imidazol-5-yl)ethyl]amino]-N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide
CID 57183856
N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[(3-methoxyphenyl)methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 70287828
N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[[4-(difluoromethoxy)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 70284664
N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[(4-chlorophenyl)methyl]-2-methylsulfanylimidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 57181780
N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[2-(4-benzylphenyl)-1-(1H-imidazol-2-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 57191076

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[amino(3-sulfanylpropyl)amino]-3,4-dihydro-2H-chromene-8-carboxamide?
The IUPAC name of (4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[amino(3-sulfanylpropyl)amino]-3,4-dihydro-2H-chromene-8-carboxamide (CID 57229238) is (4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[amino(3-sulfanylpropyl)amino]-3,4-dihydro-2H-chromene-8-carboxamide.
What is the SMILES notation for (4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[amino(3-sulfanylpropyl)amino]-3,4-dihydro-2H-chromene-8-carboxamide?
The canonical SMILES for (4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[amino(3-sulfanylpropyl)amino]-3,4-dihydro-2H-chromene-8-carboxamide is COc1ccc(C[C@H](NC(=O)c2cccc3c2OCC[C@@H]3N(N)CCCS)C(N)=O)cc1.
What is the InChIKey of (4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[amino(3-sulfanylpropyl)amino]-3,4-dihydro-2H-chromene-8-carboxamide?
The InChIKey is HPBOBVRYBSMTSU-PMACEKPBSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-30-16-8-6-15(7-9-16)14-19(22(24)28)26-23(29)18-5-2-4-17-20(10-12-31-21(17)18)27(25)11-3-13-32/h2,4-9,19-20,32H,3,10-14,25H2,1H3,(H2,24,28)(H,26,29)/t19-,20-/m0/s1.
What are the key properties of (4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[amino(3-sulfanylpropyl)amino]-3,4-dihydro-2H-chromene-8-carboxamide?
(4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[amino(3-sulfanylpropyl)amino]-3,4-dihydro-2H-chromene-8-carboxamide has a molecular weight of 458.58 g/mol, XLogP of 1.84, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[amino(3-sulfanylpropyl)amino]-3,4-dihydro-2H-chromene-8-carboxamide is sourced from PubChem (CID 57229238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).