3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-ylmethyl)-4-methylphenyl]propanamide

C27H34N6O2S — CID 166852276

IUPAC3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-ylmethyl)-4-methylphenyl]propanamide
SMILESCCN(N)c1ccc(C(CC(N)=O)c2ccc(C)c(CN3CCOc4ncccc4S3)c2)c(C)c1N
InChIInChI=1S/C27H34N6O2S/c1-4-33(30)23-10-9-21(18(3)26(23)29)22(15-25(28)34)19-8-7-17(2)20(14-19)16-32-12-13-35-27-24(36-32)6-5-11-31-27/h5-11,14,22H,4,12-13,15-16,29-30H2,1-3H3,(H2,28,34)
InChIKeyCNNLCQPPPQDRHF-UHFFFAOYSA-N
MW506.68 g/mol
LogP3.89
Rot. Bonds8

About 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-ylmethyl)-4-methylphenyl]propanamide

3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-ylmethyl)-4-methylphenyl]propanamide (PubChem CID 166852276) has the molecular formula C27H34N6O2S and a molecular weight of 506.68 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-ylmethyl)-4-methylphenyl]propanamide.

Molecular Properties

Compound Name3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-ylmethyl)-4-methylphenyl]propanamide
PubChem CID166852276
Molecular FormulaC27H34N6O2S
Molecular Weight506.68 g/mol
Exact Mass506.25
IUPAC Name3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-ylmethyl)-4-methylphenyl]propanamide
SMILESCCN(N)c1ccc(C(CC(N)=O)c2ccc(C)c(CN3CCOc4ncccc4S3)c2)c(C)c1N
InChIInChI=1S/C27H34N6O2S/c1-4-33(30)23-10-9-21(18(3)26(23)29)22(15-25(28)34)19-8-7-17(2)20(14-19)16-32-12-13-35-27-24(36-32)6-5-11-31-27/h5-11,14,22H,4,12-13,15-16,29-30H2,1-3H3,(H2,28,34)
InChIKeyCNNLCQPPPQDRHF-UHFFFAOYSA-N
XLogP3.89
TPSA123.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.68
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[(1S)-1-[3-(3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-ylmethyl)-4-methylphenyl]propyl]-1-N-ethyl-3-methylbenzene-1,2-diamine
CID 166852494
ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate
CID 142376286
1-N-ethyl-3-methyl-4-[1-[4-methyl-3-[(1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propyl]benzene-1,2-diamine
CID 166852262
(3R)-3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]propanoic acid
CID 166852309
3-[3-amino-4-[amino(ethyl)amino]-2-chlorophenyl]-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-2-methylpropanoic acid
CID 155178953
(3S)-3-[3-amino-4-[ethyl(methylamino)amino]-2-methylphenyl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-N-(2-hydroxy-2-methylpropyl)propanamide
CID 166852281
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid
CID 155178737
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid
CID 154680493
ethyl (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 155178960
3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[4-methyl-3-[[(11R)-8-oxo-13-oxa-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid
CID 146412747
3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-chloro-3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propanoic acid
CID 135142024
methyl 1-[[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-[3-(3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-ylmethyl)-4-methylphenyl]methyl]cyclopentane-1-carboxylate
CID 155363677

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-ylmethyl)-4-methylphenyl]propanamide?
The IUPAC name of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-ylmethyl)-4-methylphenyl]propanamide (CID 166852276) is 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-ylmethyl)-4-methylphenyl]propanamide.
What is the SMILES notation for 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-ylmethyl)-4-methylphenyl]propanamide?
The canonical SMILES for 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-ylmethyl)-4-methylphenyl]propanamide is CCN(N)c1ccc(C(CC(N)=O)c2ccc(C)c(CN3CCOc4ncccc4S3)c2)c(C)c1N.
What is the InChIKey of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-ylmethyl)-4-methylphenyl]propanamide?
The InChIKey is CNNLCQPPPQDRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2S/c1-4-33(30)23-10-9-21(18(3)26(23)29)22(15-25(28)34)19-8-7-17(2)20(14-19)16-32-12-13-35-27-24(36-32)6-5-11-31-27/h5-11,14,22H,4,12-13,15-16,29-30H2,1-3H3,(H2,28,34).
What are the key properties of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-ylmethyl)-4-methylphenyl]propanamide?
3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-ylmethyl)-4-methylphenyl]propanamide has a molecular weight of 506.68 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-ylmethyl)-4-methylphenyl]propanamide is sourced from PubChem (CID 166852276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).