N-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-methyl-1-[4-methyl-3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]propan-2-yl]-4-(methylamino)butanamide

C34H48N6O3S — CID 166852319

IUPACN-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-methyl-1-[4-methyl-3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]propan-2-yl]-4-(methylamino)butanamide
SMILESCCN(N)c1ccc(C(c2ccc(C)c(CN3CCOc4ccccc4S3=O)c2)C(C)(C)NC(=O)CCCNC)c(C)c1N
InChIInChI=1S/C34H48N6O3S/c1-7-40(36)28-17-16-27(24(3)33(28)35)32(34(4,5)38-31(41)13-10-18-37-6)25-15-14-23(2)26(21-25)22-39-19-20-43-29-11-8-9-12-30(29)44(39)42/h8-9,11-12,14-17,21,32,37H,7,10,13,18-20,22,35-36H2,1-6H3,(H,38,41)
InChIKeyLQRAIXLAOMKHAA-UHFFFAOYSA-N
MW620.86 g/mol
LogP4.53
Rot. Bonds12

About N-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-methyl-1-[4-methyl-3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]propan-2-yl]-4-(methylamino)butanamide

N-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-methyl-1-[4-methyl-3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]propan-2-yl]-4-(methylamino)butanamide (PubChem CID 166852319) has the molecular formula C34H48N6O3S and a molecular weight of 620.86 g/mol. Its IUPAC name is N-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-methyl-1-[4-methyl-3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]propan-2-yl]-4-(methylamino)butanamide.

Molecular Properties

Compound NameN-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-methyl-1-[4-methyl-3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]propan-2-yl]-4-(methylamino)butanamide
PubChem CID166852319
Molecular FormulaC34H48N6O3S
Molecular Weight620.86 g/mol
Exact Mass620.35
IUPAC NameN-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-methyl-1-[4-methyl-3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]propan-2-yl]-4-(methylamino)butanamide
SMILESCCN(N)c1ccc(C(c2ccc(C)c(CN3CCOc4ccccc4S3=O)c2)C(C)(C)NC(=O)CCCNC)c(C)c1N
InChIInChI=1S/C34H48N6O3S/c1-7-40(36)28-17-16-27(24(3)33(28)35)32(34(4,5)38-31(41)13-10-18-37-6)25-15-14-23(2)26(21-25)22-39-19-20-43-29-11-8-9-12-30(29)44(39)42/h8-9,11-12,14-17,21,32,37H,7,10,13,18-20,22,35-36H2,1-6H3,(H,38,41)
InChIKeyLQRAIXLAOMKHAA-UHFFFAOYSA-N
XLogP4.53
TPSA125.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.86
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-2-methyl-1-[4-methyl-3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]propan-2-yl]oxane-3-carboxamide;ethane
CID 142376517
(3R)-3-[4-[amino(ethyl)amino]-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[5-methyl-4-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]thiophen-2-yl]propanoic acid
CID 142376186
N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-2-methyl-1-[4-methyl-3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]phenyl]propan-2-yl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 142376292
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-benzo[i][1,4]benzoxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 155363671
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
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-[1,4]oxazepino[6,7-b]quinolin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 155364187
N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-1-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl]pyridine-3-carboxamide
CID 166852350
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 135142089
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
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(6-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 145208556
3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;ethane
CID 145208841
3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[5-methyl-6-[(1-oxospiro[3H-5,1λ4,2-benzoxathiazepine-4,3'-oxetane]-2-yl)methyl]-2-pyridinyl]propanoic acid
CID 146413170

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-methyl-1-[4-methyl-3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]propan-2-yl]-4-(methylamino)butanamide?
The IUPAC name of N-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-methyl-1-[4-methyl-3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]propan-2-yl]-4-(methylamino)butanamide (CID 166852319) is N-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-methyl-1-[4-methyl-3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]propan-2-yl]-4-(methylamino)butanamide.
What is the SMILES notation for N-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-methyl-1-[4-methyl-3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]propan-2-yl]-4-(methylamino)butanamide?
The canonical SMILES for N-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-methyl-1-[4-methyl-3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]propan-2-yl]-4-(methylamino)butanamide is CCN(N)c1ccc(C(c2ccc(C)c(CN3CCOc4ccccc4S3=O)c2)C(C)(C)NC(=O)CCCNC)c(C)c1N.
What is the InChIKey of N-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-methyl-1-[4-methyl-3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]propan-2-yl]-4-(methylamino)butanamide?
The InChIKey is LQRAIXLAOMKHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N6O3S/c1-7-40(36)28-17-16-27(24(3)33(28)35)32(34(4,5)38-31(41)13-10-18-37-6)25-15-14-23(2)26(21-25)22-39-19-20-43-29-11-8-9-12-30(29)44(39)42/h8-9,11-12,14-17,21,32,37H,7,10,13,18-20,22,35-36H2,1-6H3,(H,38,41).
What are the key properties of N-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-methyl-1-[4-methyl-3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]propan-2-yl]-4-(methylamino)butanamide?
N-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-methyl-1-[4-methyl-3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]propan-2-yl]-4-(methylamino)butanamide has a molecular weight of 620.86 g/mol, XLogP of 4.53, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-methyl-1-[4-methyl-3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]propan-2-yl]-4-(methylamino)butanamide is sourced from PubChem (CID 166852319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).