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'}

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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).