N-[3-[[(3S)-2-amino-1-(1-aminoethyl)-5-(4-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzodiazepin-7-yl]oxy]propyl]-3,4-dihydroxybenzamide

C31H37ClN6O5 — CID 90368546

IUPACN-[3-[[(3S)-2-amino-1-(1-aminoethyl)-5-(4-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzodiazepin-7-yl]oxy]propyl]-3,4-dihydroxybenzamide
SMILESCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCCCNC(=O)c3ccc(O)c(O)c3)ccc2N(C(C)N)C1N
InChIInChI=1S/C31H37ClN6O5/c1-3-35-28(41)17-24-30(34)38(18(2)33)25-11-10-22(16-23(25)29(37-24)19-5-8-21(32)9-6-19)43-14-4-13-36-31(42)20-7-12-26(39)27(40)15-20/h5-12,15-16,18,24,30,39-40H,3-4,13-14,17,33-34H2,1-2H3,(H,35,41)(H,36,42)/t18?,24-,30?/m0/s1
InChIKeyGQXSXIAOTCTSNK-DPXQPOCBSA-N
MW609.13 g/mol
LogP3.09
Rot. Bonds11

About N-[3-[[(3S)-2-amino-1-(1-aminoethyl)-5-(4-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzodiazepin-7-yl]oxy]propyl]-3,4-dihydroxybenzamide

N-[3-[[(3S)-2-amino-1-(1-aminoethyl)-5-(4-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzodiazepin-7-yl]oxy]propyl]-3,4-dihydroxybenzamide (PubChem CID 90368546) has the molecular formula C31H37ClN6O5 and a molecular weight of 609.13 g/mol. Its IUPAC name is N-[3-[[(3S)-2-amino-1-(1-aminoethyl)-5-(4-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzodiazepin-7-yl]oxy]propyl]-3,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-[3-[[(3S)-2-amino-1-(1-aminoethyl)-5-(4-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzodiazepin-7-yl]oxy]propyl]-3,4-dihydroxybenzamide
PubChem CID90368546
Molecular FormulaC31H37ClN6O5
Molecular Weight609.13 g/mol
Exact Mass608.25
IUPAC NameN-[3-[[(3S)-2-amino-1-(1-aminoethyl)-5-(4-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzodiazepin-7-yl]oxy]propyl]-3,4-dihydroxybenzamide
SMILESCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCCCNC(=O)c3ccc(O)c(O)c3)ccc2N(C(C)N)C1N
InChIInChI=1S/C31H37ClN6O5/c1-3-35-28(41)17-24-30(34)38(18(2)33)25-11-10-22(16-23(25)29(37-24)19-5-8-21(32)9-6-19)43-14-4-13-36-31(42)20-7-12-26(39)27(40)15-20/h5-12,15-16,18,24,30,39-40H,3-4,13-14,17,33-34H2,1-2H3,(H,35,41)(H,36,42)/t18?,24-,30?/m0/s1
InChIKeyGQXSXIAOTCTSNK-DPXQPOCBSA-N
XLogP3.09
TPSA175.53 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.13
LogP ≤ 53.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3S)-2-amino-1-(1-aminoethyl)-5-(4-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzodiazepin-7-yl]oxy]propyl]-3,4-dihydroxybenzamide?
The IUPAC name of N-[3-[[(3S)-2-amino-1-(1-aminoethyl)-5-(4-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzodiazepin-7-yl]oxy]propyl]-3,4-dihydroxybenzamide (CID 90368546) is N-[3-[[(3S)-2-amino-1-(1-aminoethyl)-5-(4-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzodiazepin-7-yl]oxy]propyl]-3,4-dihydroxybenzamide.
What is the SMILES notation for N-[3-[[(3S)-2-amino-1-(1-aminoethyl)-5-(4-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzodiazepin-7-yl]oxy]propyl]-3,4-dihydroxybenzamide?
The canonical SMILES for N-[3-[[(3S)-2-amino-1-(1-aminoethyl)-5-(4-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzodiazepin-7-yl]oxy]propyl]-3,4-dihydroxybenzamide is CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCCCNC(=O)c3ccc(O)c(O)c3)ccc2N(C(C)N)C1N.
What is the InChIKey of N-[3-[[(3S)-2-amino-1-(1-aminoethyl)-5-(4-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzodiazepin-7-yl]oxy]propyl]-3,4-dihydroxybenzamide?
The InChIKey is GQXSXIAOTCTSNK-DPXQPOCBSA-N. The full InChI is InChI=1S/C31H37ClN6O5/c1-3-35-28(41)17-24-30(34)38(18(2)33)25-11-10-22(16-23(25)29(37-24)19-5-8-21(32)9-6-19)43-14-4-13-36-31(42)20-7-12-26(39)27(40)15-20/h5-12,15-16,18,24,30,39-40H,3-4,13-14,17,33-34H2,1-2H3,(H,35,41)(H,36,42)/t18?,24-,30?/m0/s1.
What are the key properties of N-[3-[[(3S)-2-amino-1-(1-aminoethyl)-5-(4-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzodiazepin-7-yl]oxy]propyl]-3,4-dihydroxybenzamide?
N-[3-[[(3S)-2-amino-1-(1-aminoethyl)-5-(4-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzodiazepin-7-yl]oxy]propyl]-3,4-dihydroxybenzamide has a molecular weight of 609.13 g/mol, XLogP of 3.09, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3S)-2-amino-1-(1-aminoethyl)-5-(4-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzodiazepin-7-yl]oxy]propyl]-3,4-dihydroxybenzamide is sourced from PubChem (CID 90368546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).