methyl 3-[(3S)-2-imino-1-[C-(2-morpholin-4-ylethylsulfanyl)carbonimidoyl]-7-nitro-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanoate

C26H30N6O5S — CID 170208106

IUPACmethyl 3-[(3S)-2-imino-1-[C-(2-morpholin-4-ylethylsulfanyl)carbonimidoyl]-7-nitro-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanoate
SMILES[H]/N=C(\SCCN1CCOCC1)N1/C(=N/[H])[C@H](CCC(=O)OC)N=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C26H30N6O5S/c1-36-23(33)10-8-21-25(27)31(26(28)38-16-13-30-11-14-37-15-12-30)22-9-7-19(32(34)35)17-20(22)24(29-21)18-5-3-2-4-6-18/h2-7,9,17,21,27-28H,8,10-16H2,1H3/b27-25+,28-26-/t21-/m0/s1
InChIKeyXAKSUYMESYDSOT-SJBRXVEHSA-N
MW538.63 g/mol
LogP3.55
Rot. Bonds8

About methyl 3-[(3S)-2-imino-1-[C-(2-morpholin-4-ylethylsulfanyl)carbonimidoyl]-7-nitro-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanoate

methyl 3-[(3S)-2-imino-1-[C-(2-morpholin-4-ylethylsulfanyl)carbonimidoyl]-7-nitro-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanoate (PubChem CID 170208106) has the molecular formula C26H30N6O5S and a molecular weight of 538.63 g/mol. Its IUPAC name is methyl 3-[(3S)-2-imino-1-[C-(2-morpholin-4-ylethylsulfanyl)carbonimidoyl]-7-nitro-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3S)-2-imino-1-[C-(2-morpholin-4-ylethylsulfanyl)carbonimidoyl]-7-nitro-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanoate
PubChem CID170208106
Molecular FormulaC26H30N6O5S
Molecular Weight538.63 g/mol
Exact Mass538.20
IUPAC Namemethyl 3-[(3S)-2-imino-1-[C-(2-morpholin-4-ylethylsulfanyl)carbonimidoyl]-7-nitro-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanoate
SMILES[H]/N=C(\SCCN1CCOCC1)N1/C(=N/[H])[C@H](CCC(=O)OC)N=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C26H30N6O5S/c1-36-23(33)10-8-21-25(27)31(26(28)38-16-13-30-11-14-37-15-12-30)22-9-7-19(32(34)35)17-20(22)24(29-21)18-5-3-2-4-6-18/h2-7,9,17,21,27-28H,8,10-16H2,1H3/b27-25+,28-26-/t21-/m0/s1
InChIKeyXAKSUYMESYDSOT-SJBRXVEHSA-N
XLogP3.55
TPSA145.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.63
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[(3S)-2-imino-1-[C-(2-morpholin-4-ylethylsulfanyl)carbonimidoyl]-7-nitro-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanoate 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

methyl 3-[(3S)-5-(2-fluorophenyl)-2-imino-7-nitro-1-(C-propylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate
CID 170207565
methyl 3-[(4S)-1-(2-aminoethylsulfanyl)-6-(2-fluorophenyl)-8-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 169080591
2-(chloromethyl)-1-methyl-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine
CID 12923440
4-(2-methoxy-4-nitroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 18858561
1-methyl-3-(methylamino)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 3046728
1-(2-methoxy-4-nitrophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
CID 22217909
1-morpholin-4-yl-3-(4-nitro-2-phenylphenoxy)propan-2-ol
CID 21396178
3-morpholin-4-yl-1-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 1291955
N-(2-morpholin-4-ylethyl)-4-(3-nitrophenyl)-6-phenylpyridazine-3-carboxamide
CID 11743587
1-(cyclobutylmethyl)-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine
CID 21416074
1-(2-morpholin-4-ylethyl)-5-nitro-3H-indol-2-one
CID 169265741
1-(2-morpholin-4-ylethyl)-5-nitroindole-2,3-dione
CID 141379908

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S)-2-imino-1-[C-(2-morpholin-4-ylethylsulfanyl)carbonimidoyl]-7-nitro-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanoate?
The IUPAC name of methyl 3-[(3S)-2-imino-1-[C-(2-morpholin-4-ylethylsulfanyl)carbonimidoyl]-7-nitro-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanoate (CID 170208106) is methyl 3-[(3S)-2-imino-1-[C-(2-morpholin-4-ylethylsulfanyl)carbonimidoyl]-7-nitro-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(3S)-2-imino-1-[C-(2-morpholin-4-ylethylsulfanyl)carbonimidoyl]-7-nitro-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanoate?
The canonical SMILES for methyl 3-[(3S)-2-imino-1-[C-(2-morpholin-4-ylethylsulfanyl)carbonimidoyl]-7-nitro-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanoate is [H]/N=C(\SCCN1CCOCC1)N1/C(=N/[H])[C@H](CCC(=O)OC)N=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of methyl 3-[(3S)-2-imino-1-[C-(2-morpholin-4-ylethylsulfanyl)carbonimidoyl]-7-nitro-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanoate?
The InChIKey is XAKSUYMESYDSOT-SJBRXVEHSA-N. The full InChI is InChI=1S/C26H30N6O5S/c1-36-23(33)10-8-21-25(27)31(26(28)38-16-13-30-11-14-37-15-12-30)22-9-7-19(32(34)35)17-20(22)24(29-21)18-5-3-2-4-6-18/h2-7,9,17,21,27-28H,8,10-16H2,1H3/b27-25+,28-26-/t21-/m0/s1.
What are the key properties of methyl 3-[(3S)-2-imino-1-[C-(2-morpholin-4-ylethylsulfanyl)carbonimidoyl]-7-nitro-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanoate?
methyl 3-[(3S)-2-imino-1-[C-(2-morpholin-4-ylethylsulfanyl)carbonimidoyl]-7-nitro-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanoate has a molecular weight of 538.63 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S)-2-imino-1-[C-(2-morpholin-4-ylethylsulfanyl)carbonimidoyl]-7-nitro-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanoate is sourced from PubChem (CID 170208106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).