N-[2-[2-[2-[[2-[(3S)-2-amino-1-(1-aminoethyl)-5-(4-chlorophenyl)-7-methoxy-2,3-dihydro-1,4-benzodiazepin-3-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybenzamide

C33H41ClN6O7 — CID 90368591

IUPACN-[2-[2-[2-[[2-[(3S)-2-amino-1-(1-aminoethyl)-5-(4-chlorophenyl)-7-methoxy-2,3-dihydro-1,4-benzodiazepin-3-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybenzamide
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCNC(=O)c1cccc(O)c1O)C(N)N2C(C)N
InChIInChI=1S/C33H41ClN6O7/c1-20(35)40-27-11-10-23(45-2)18-25(27)30(21-6-8-22(34)9-7-21)39-26(32(40)36)19-29(42)37-12-14-46-16-17-47-15-13-38-33(44)24-4-3-5-28(41)31(24)43/h3-11,18,20,26,32,41,43H,12-17,19,35-36H2,1-2H3,(H,37,42)(H,38,44)/t20?,26-,32?/m0/s1
InChIKeyGDQOODSVHAOHGM-HIVDTEPYSA-N
MW669.18 g/mol
LogP2.34
Rot. Bonds15

About N-[2-[2-[2-[[2-[(3S)-2-amino-1-(1-aminoethyl)-5-(4-chlorophenyl)-7-methoxy-2,3-dihydro-1,4-benzodiazepin-3-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybenzamide

N-[2-[2-[2-[[2-[(3S)-2-amino-1-(1-aminoethyl)-5-(4-chlorophenyl)-7-methoxy-2,3-dihydro-1,4-benzodiazepin-3-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybenzamide (PubChem CID 90368591) has the molecular formula C33H41ClN6O7 and a molecular weight of 669.18 g/mol. Its IUPAC name is N-[2-[2-[2-[[2-[(3S)-2-amino-1-(1-aminoethyl)-5-(4-chlorophenyl)-7-methoxy-2,3-dihydro-1,4-benzodiazepin-3-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybenzamide.

Molecular Properties

Compound NameN-[2-[2-[2-[[2-[(3S)-2-amino-1-(1-aminoethyl)-5-(4-chlorophenyl)-7-methoxy-2,3-dihydro-1,4-benzodiazepin-3-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybenzamide
PubChem CID90368591
Molecular FormulaC33H41ClN6O7
Molecular Weight669.18 g/mol
Exact Mass668.27
IUPAC NameN-[2-[2-[2-[[2-[(3S)-2-amino-1-(1-aminoethyl)-5-(4-chlorophenyl)-7-methoxy-2,3-dihydro-1,4-benzodiazepin-3-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybenzamide
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCNC(=O)c1cccc(O)c1O)C(N)N2C(C)N
InChIInChI=1S/C33H41ClN6O7/c1-20(35)40-27-11-10-23(45-2)18-25(27)30(21-6-8-22(34)9-7-21)39-26(32(40)36)19-29(42)37-12-14-46-16-17-47-15-13-38-33(44)24-4-3-5-28(41)31(24)43/h3-11,18,20,26,32,41,43H,12-17,19,35-36H2,1-2H3,(H,37,42)(H,38,44)/t20?,26-,32?/m0/s1
InChIKeyGDQOODSVHAOHGM-HIVDTEPYSA-N
XLogP2.34
TPSA193.99 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500669.18
LogP ≤ 52.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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-[2-[2-[2-[[2-[(3S)-2-amino-1-(1-aminoethyl)-5-(4-chlorophenyl)-7-methoxy-2,3-dihydro-1,4-benzodiazepin-3-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybenzamide?
The IUPAC name of N-[2-[2-[2-[[2-[(3S)-2-amino-1-(1-aminoethyl)-5-(4-chlorophenyl)-7-methoxy-2,3-dihydro-1,4-benzodiazepin-3-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybenzamide (CID 90368591) is N-[2-[2-[2-[[2-[(3S)-2-amino-1-(1-aminoethyl)-5-(4-chlorophenyl)-7-methoxy-2,3-dihydro-1,4-benzodiazepin-3-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybenzamide.
What is the SMILES notation for N-[2-[2-[2-[[2-[(3S)-2-amino-1-(1-aminoethyl)-5-(4-chlorophenyl)-7-methoxy-2,3-dihydro-1,4-benzodiazepin-3-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybenzamide?
The canonical SMILES for N-[2-[2-[2-[[2-[(3S)-2-amino-1-(1-aminoethyl)-5-(4-chlorophenyl)-7-methoxy-2,3-dihydro-1,4-benzodiazepin-3-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybenzamide is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCNC(=O)c1cccc(O)c1O)C(N)N2C(C)N.
What is the InChIKey of N-[2-[2-[2-[[2-[(3S)-2-amino-1-(1-aminoethyl)-5-(4-chlorophenyl)-7-methoxy-2,3-dihydro-1,4-benzodiazepin-3-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybenzamide?
The InChIKey is GDQOODSVHAOHGM-HIVDTEPYSA-N. The full InChI is InChI=1S/C33H41ClN6O7/c1-20(35)40-27-11-10-23(45-2)18-25(27)30(21-6-8-22(34)9-7-21)39-26(32(40)36)19-29(42)37-12-14-46-16-17-47-15-13-38-33(44)24-4-3-5-28(41)31(24)43/h3-11,18,20,26,32,41,43H,12-17,19,35-36H2,1-2H3,(H,37,42)(H,38,44)/t20?,26-,32?/m0/s1.
What are the key properties of N-[2-[2-[2-[[2-[(3S)-2-amino-1-(1-aminoethyl)-5-(4-chlorophenyl)-7-methoxy-2,3-dihydro-1,4-benzodiazepin-3-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybenzamide?
N-[2-[2-[2-[[2-[(3S)-2-amino-1-(1-aminoethyl)-5-(4-chlorophenyl)-7-methoxy-2,3-dihydro-1,4-benzodiazepin-3-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybenzamide has a molecular weight of 669.18 g/mol, XLogP of 2.34, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[[2-[(3S)-2-amino-1-(1-aminoethyl)-5-(4-chlorophenyl)-7-methoxy-2,3-dihydro-1,4-benzodiazepin-3-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybenzamide is sourced from PubChem (CID 90368591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).