N-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-3-(3,4-dihydroxyphenyl)propanamide

C31H35ClN6O5 — CID 90368468

IUPACN-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-3-(3,4-dihydroxyphenyl)propanamide
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCNC(=O)CCc1ccc(O)c(O)c1)C1NNC(C)N21
InChIInChI=1S/C31H35ClN6O5/c1-18-36-37-31-24(17-29(42)34-14-13-33-28(41)12-4-19-3-11-26(39)27(40)15-19)35-30(20-5-7-21(32)8-6-20)23-16-22(43-2)9-10-25(23)38(18)31/h3,5-11,15-16,18,24,31,36-37,39-40H,4,12-14,17H2,1-2H3,(H,33,41)(H,34,42)/t18?,24-,31?/m0/s1
InChIKeyTXRNICOHVYTZJL-MNGALIJQSA-N
MW607.11 g/mol
LogP2.82
Rot. Bonds10

About N-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-3-(3,4-dihydroxyphenyl)propanamide

N-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-3-(3,4-dihydroxyphenyl)propanamide (PubChem CID 90368468) has the molecular formula C31H35ClN6O5 and a molecular weight of 607.11 g/mol. Its IUPAC name is N-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-3-(3,4-dihydroxyphenyl)propanamide.

Molecular Properties

Compound NameN-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-3-(3,4-dihydroxyphenyl)propanamide
PubChem CID90368468
Molecular FormulaC31H35ClN6O5
Molecular Weight607.11 g/mol
Exact Mass606.24
IUPAC NameN-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-3-(3,4-dihydroxyphenyl)propanamide
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCNC(=O)CCc1ccc(O)c(O)c1)C1NNC(C)N21
InChIInChI=1S/C31H35ClN6O5/c1-18-36-37-31-24(17-29(42)34-14-13-33-28(41)12-4-19-3-11-26(39)27(40)15-19)35-30(20-5-7-21(32)8-6-20)23-16-22(43-2)9-10-25(23)38(18)31/h3,5-11,15-16,18,24,31,36-37,39-40H,4,12-14,17H2,1-2H3,(H,33,41)(H,34,42)/t18?,24-,31?/m0/s1
InChIKeyTXRNICOHVYTZJL-MNGALIJQSA-N
XLogP2.82
TPSA147.55 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.11
LogP ≤ 52.82
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-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-3-(3,4-dihydroxyphenyl)propanamide?
The IUPAC name of N-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-3-(3,4-dihydroxyphenyl)propanamide (CID 90368468) is N-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-3-(3,4-dihydroxyphenyl)propanamide.
What is the SMILES notation for N-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-3-(3,4-dihydroxyphenyl)propanamide?
The canonical SMILES for N-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-3-(3,4-dihydroxyphenyl)propanamide is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCNC(=O)CCc1ccc(O)c(O)c1)C1NNC(C)N21.
What is the InChIKey of N-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-3-(3,4-dihydroxyphenyl)propanamide?
The InChIKey is TXRNICOHVYTZJL-MNGALIJQSA-N. The full InChI is InChI=1S/C31H35ClN6O5/c1-18-36-37-31-24(17-29(42)34-14-13-33-28(41)12-4-19-3-11-26(39)27(40)15-19)35-30(20-5-7-21(32)8-6-20)23-16-22(43-2)9-10-25(23)38(18)31/h3,5-11,15-16,18,24,31,36-37,39-40H,4,12-14,17H2,1-2H3,(H,33,41)(H,34,42)/t18?,24-,31?/m0/s1.
What are the key properties of N-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-3-(3,4-dihydroxyphenyl)propanamide?
N-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-3-(3,4-dihydroxyphenyl)propanamide has a molecular weight of 607.11 g/mol, XLogP of 2.82, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-3-(3,4-dihydroxyphenyl)propanamide is sourced from PubChem (CID 90368468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).