(2R)-N-(9-aminononyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanamide

About (2R)-N-(9-aminononyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanamide

(2R)-N-(9-aminononyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanamide (PubChem CID 162526539) has the molecular formula C30H39ClN6O2 and a molecular weight of 551.14 g/mol. Its IUPAC name is (2R)-N-(9-aminononyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanamide.

Molecular Properties

Compound Name	(2R)-N-(9-aminononyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanamide
PubChem CID	162526539
Molecular Formula	C30H39ClN6O2
Molecular Weight	551.14 g/mol
Exact Mass	550.28
IUPAC Name	(2R)-N-(9-aminononyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanamide
SMILES	COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H]([C@@H](C)C(=O)NCCCCCCCCCN)c1nnc(C)n1-2
InChI	InChI=1S/C30H39ClN6O2/c1-20(30(38)33-18-10-8-6-4-5-7-9-17-32)27-29-36-35-21(2)37(29)26-16-15-24(39-3)19-25(26)28(34-27)22-11-13-23(31)14-12-22/h11-16,19-20,27H,4-10,17-18,32H2,1-3H3,(H,33,38)/t20-,27+/m1/s1
InChIKey	YVLVKFBBLGUWMU-HRFSGMKKSA-N
XLogP	5.57
TPSA	107.42 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	13
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.14
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(9-aminononyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanamide?

The IUPAC name of (2R)-N-(9-aminononyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanamide (CID 162526539) is (2R)-N-(9-aminononyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanamide.

What is the SMILES notation for (2R)-N-(9-aminononyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanamide?

The canonical SMILES for (2R)-N-(9-aminononyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanamide is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H]([C@@H](C)C(=O)NCCCCCCCCCN)c1nnc(C)n1-2.

What is the InChIKey of (2R)-N-(9-aminononyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanamide?

The InChIKey is YVLVKFBBLGUWMU-HRFSGMKKSA-N. The full InChI is InChI=1S/C30H39ClN6O2/c1-20(30(38)33-18-10-8-6-4-5-7-9-17-32)27-29-36-35-21(2)37(29)26-16-15-24(39-3)19-25(26)28(34-27)22-11-13-23(31)14-12-22/h11-16,19-20,27H,4-10,17-18,32H2,1-3H3,(H,33,38)/t20-,27+/m1/s1.

What are the key properties of (2R)-N-(9-aminononyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanamide?

(2R)-N-(9-aminononyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanamide has a molecular weight of 551.14 g/mol, XLogP of 5.57, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(9-aminononyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanamide is sourced from PubChem (CID 162526539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).