N-[(5S)-5-amino-6-[(5R)-5-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carbonyl]-2,2-dimethylpyrrolidin-1-yl]-6-oxohexyl]cyclopentanecarboxamide

C36H47ClN6O4 — CID 118176375

IUPACN-[(5S)-5-amino-6-[(5R)-5-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carbonyl]-2,2-dimethylpyrrolidin-1-yl]-6-oxohexyl]cyclopentanecarboxamide
SMILESCC1(C)CC[C@H](C(=O)N2CCN(C3=Nc4ccccc4Oc4ccc(Cl)cc43)CC2)N1C(=O)[C@@H](N)CCCCNC(=O)C1CCCC1
InChIInChI=1S/C36H47ClN6O4/c1-36(2)17-16-29(43(36)34(45)27(38)11-7-8-18-39-33(44)24-9-3-4-10-24)35(46)42-21-19-41(20-22-42)32-26-23-25(37)14-15-30(26)47-31-13-6-5-12-28(31)40-32/h5-6,12-15,23-24,27,29H,3-4,7-11,16-22,38H2,1-2H3,(H,39,44)/t27-,29+/m0/s1
InChIKeyMIJKMWAKCDSESL-LMSSTIIKSA-N
MW663.26 g/mol
LogP5.24
Rot. Bonds8

About N-[(5S)-5-amino-6-[(5R)-5-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carbonyl]-2,2-dimethylpyrrolidin-1-yl]-6-oxohexyl]cyclopentanecarboxamide

N-[(5S)-5-amino-6-[(5R)-5-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carbonyl]-2,2-dimethylpyrrolidin-1-yl]-6-oxohexyl]cyclopentanecarboxamide (PubChem CID 118176375) has the molecular formula C36H47ClN6O4 and a molecular weight of 663.26 g/mol. Its IUPAC name is N-[(5S)-5-amino-6-[(5R)-5-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carbonyl]-2,2-dimethylpyrrolidin-1-yl]-6-oxohexyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[(5S)-5-amino-6-[(5R)-5-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carbonyl]-2,2-dimethylpyrrolidin-1-yl]-6-oxohexyl]cyclopentanecarboxamide
PubChem CID118176375
Molecular FormulaC36H47ClN6O4
Molecular Weight663.26 g/mol
Exact Mass662.33
IUPAC NameN-[(5S)-5-amino-6-[(5R)-5-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carbonyl]-2,2-dimethylpyrrolidin-1-yl]-6-oxohexyl]cyclopentanecarboxamide
SMILESCC1(C)CC[C@H](C(=O)N2CCN(C3=Nc4ccccc4Oc4ccc(Cl)cc43)CC2)N1C(=O)[C@@H](N)CCCCNC(=O)C1CCCC1
InChIInChI=1S/C36H47ClN6O4/c1-36(2)17-16-29(43(36)34(45)27(38)11-7-8-18-39-33(44)24-9-3-4-10-24)35(46)42-21-19-41(20-22-42)32-26-23-25(37)14-15-30(26)47-31-13-6-5-12-28(31)40-32/h5-6,12-15,23-24,27,29H,3-4,7-11,16-22,38H2,1-2H3,(H,39,44)/t27-,29+/m0/s1
InChIKeyMIJKMWAKCDSESL-LMSSTIIKSA-N
XLogP5.24
TPSA120.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.26
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboximidamide
CID 58770136
[1-[(2-aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 44817203
ethyl 6-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]hexanoate
CID 19004096
ethyl (2S)-2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate
CID 25134524
4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylidenebutanoic acid
CID 89279711
2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoic acid
CID 66601963
2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanesulfonamide
CID 166430615
3-chloro-N-[6-(4-methylpiperidin-1-yl)benzo[b][1,4]benzoxazepin-8-yl]benzamide
CID 42685325
(3-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688577
cyclopropyl-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42875841
6-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-chlorobenzo[b][1,4]benzoxazepine
CID 54100466
2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-(3-methoxypropyl)acetamide
CID 66601915

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-amino-6-[(5R)-5-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carbonyl]-2,2-dimethylpyrrolidin-1-yl]-6-oxohexyl]cyclopentanecarboxamide?
The IUPAC name of N-[(5S)-5-amino-6-[(5R)-5-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carbonyl]-2,2-dimethylpyrrolidin-1-yl]-6-oxohexyl]cyclopentanecarboxamide (CID 118176375) is N-[(5S)-5-amino-6-[(5R)-5-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carbonyl]-2,2-dimethylpyrrolidin-1-yl]-6-oxohexyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[(5S)-5-amino-6-[(5R)-5-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carbonyl]-2,2-dimethylpyrrolidin-1-yl]-6-oxohexyl]cyclopentanecarboxamide?
The canonical SMILES for N-[(5S)-5-amino-6-[(5R)-5-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carbonyl]-2,2-dimethylpyrrolidin-1-yl]-6-oxohexyl]cyclopentanecarboxamide is CC1(C)CC[C@H](C(=O)N2CCN(C3=Nc4ccccc4Oc4ccc(Cl)cc43)CC2)N1C(=O)[C@@H](N)CCCCNC(=O)C1CCCC1.
What is the InChIKey of N-[(5S)-5-amino-6-[(5R)-5-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carbonyl]-2,2-dimethylpyrrolidin-1-yl]-6-oxohexyl]cyclopentanecarboxamide?
The InChIKey is MIJKMWAKCDSESL-LMSSTIIKSA-N. The full InChI is InChI=1S/C36H47ClN6O4/c1-36(2)17-16-29(43(36)34(45)27(38)11-7-8-18-39-33(44)24-9-3-4-10-24)35(46)42-21-19-41(20-22-42)32-26-23-25(37)14-15-30(26)47-31-13-6-5-12-28(31)40-32/h5-6,12-15,23-24,27,29H,3-4,7-11,16-22,38H2,1-2H3,(H,39,44)/t27-,29+/m0/s1.
What are the key properties of N-[(5S)-5-amino-6-[(5R)-5-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carbonyl]-2,2-dimethylpyrrolidin-1-yl]-6-oxohexyl]cyclopentanecarboxamide?
N-[(5S)-5-amino-6-[(5R)-5-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carbonyl]-2,2-dimethylpyrrolidin-1-yl]-6-oxohexyl]cyclopentanecarboxamide has a molecular weight of 663.26 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-amino-6-[(5R)-5-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carbonyl]-2,2-dimethylpyrrolidin-1-yl]-6-oxohexyl]cyclopentanecarboxamide is sourced from PubChem (CID 118176375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).