N-[4-[(4S,11S,13R)-13-(cyclopentylamino)-2,6,10-trioxospiro[1,5,9-triazabicyclo[9.4.0]pentadecane-7,4'-oxane]-4-yl]butyl]benzamide

C32H47N5O5 — CID 154814026

IUPACN-[4-[(4S,11S,13R)-13-(cyclopentylamino)-2,6,10-trioxospiro[1,5,9-triazabicyclo[9.4.0]pentadecane-7,4'-oxane]-4-yl]butyl]benzamide
SMILESO=C(NCCCC[C@H]1CC(=O)N2CC[C@@H](NC3CCCC3)C[C@H]2C(=O)NCC2(CCOCC2)C(=O)N1)c1ccccc1
InChIInChI=1S/C32H47N5O5/c38-28-21-25(12-6-7-16-33-29(39)23-8-2-1-3-9-23)36-31(41)32(14-18-42-19-15-32)22-34-30(40)27-20-26(13-17-37(27)28)35-24-10-4-5-11-24/h1-3,8-9,24-27,35H,4-7,10-22H2,(H,33,39)(H,34,40)(H,36,41)/t25-,26+,27-/m0/s1
InChIKeyHYUFJPQZVGSZSM-VJGNERBWSA-N
MW581.76 g/mol
LogP2.28
Rot. Bonds8

About N-[4-[(4S,11S,13R)-13-(cyclopentylamino)-2,6,10-trioxospiro[1,5,9-triazabicyclo[9.4.0]pentadecane-7,4'-oxane]-4-yl]butyl]benzamide

N-[4-[(4S,11S,13R)-13-(cyclopentylamino)-2,6,10-trioxospiro[1,5,9-triazabicyclo[9.4.0]pentadecane-7,4'-oxane]-4-yl]butyl]benzamide (PubChem CID 154814026) has the molecular formula C32H47N5O5 and a molecular weight of 581.76 g/mol. Its IUPAC name is N-[4-[(4S,11S,13R)-13-(cyclopentylamino)-2,6,10-trioxospiro[1,5,9-triazabicyclo[9.4.0]pentadecane-7,4'-oxane]-4-yl]butyl]benzamide.

Molecular Properties

Compound NameN-[4-[(4S,11S,13R)-13-(cyclopentylamino)-2,6,10-trioxospiro[1,5,9-triazabicyclo[9.4.0]pentadecane-7,4'-oxane]-4-yl]butyl]benzamide
PubChem CID154814026
Molecular FormulaC32H47N5O5
Molecular Weight581.76 g/mol
Exact Mass581.36
IUPAC NameN-[4-[(4S,11S,13R)-13-(cyclopentylamino)-2,6,10-trioxospiro[1,5,9-triazabicyclo[9.4.0]pentadecane-7,4'-oxane]-4-yl]butyl]benzamide
SMILESO=C(NCCCC[C@H]1CC(=O)N2CC[C@@H](NC3CCCC3)C[C@H]2C(=O)NCC2(CCOCC2)C(=O)N1)c1ccccc1
InChIInChI=1S/C32H47N5O5/c38-28-21-25(12-6-7-16-33-29(39)23-8-2-1-3-9-23)36-31(41)32(14-18-42-19-15-32)22-34-30(40)27-20-26(13-17-37(27)28)35-24-10-4-5-11-24/h1-3,8-9,24-27,35H,4-7,10-22H2,(H,33,39)(H,34,40)(H,36,41)/t25-,26+,27-/m0/s1
InChIKeyHYUFJPQZVGSZSM-VJGNERBWSA-N
XLogP2.28
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.76
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[(4S,11S,13R)-13-(cyclopentylamino)-2,6,10-trioxospiro[1,5,9-triazabicyclo[9.4.0]pentadecane-7,4'-oxane]-4-yl]butyl]benzamide with MolForge

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Related Compounds

N-[2-[(15S,17S)-17-(oxan-4-ylamino)-2,5,14-trioxo-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecan-4-yl]ethyl]benzamide
CID 146116339
N-[2-[(15R,17R)-17-(dimethylamino)-2,5,14-trioxo-7,10-dioxa-1,4,13-triazabicyclo[13.4.0]nonadecan-4-yl]ethyl]benzamide
CID 154813272
(1R,6S,8S,23S)-6-(cyclopentylamino)-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione
CID 154813368
N-[(8R,9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]pyridine-4-carboxamide
CID 162803971
N-(3-cyclopentylpropyl)-3-(2-oxoimidazolidin-1-yl)benzamide
CID 60504639
N-(2-benzamidoethyl)-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 46539812
N-[2-[(15S,17S)-17-[(1-methylpiperidin-4-yl)amino]-2,5,14-trioxo-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecan-4-yl]ethyl]-2-phenoxyacetamide
CID 146116344
(1R,6S,8S,23S)-6-[(1-methylpiperidin-4-yl)amino]-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione
CID 154813369
4-[2-(oxan-2-yl)ethylcarbamoyl]benzoic acid
CID 106704122
6-oxo-N-(3-phenylpropyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
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CID 118533812

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4S,11S,13R)-13-(cyclopentylamino)-2,6,10-trioxospiro[1,5,9-triazabicyclo[9.4.0]pentadecane-7,4'-oxane]-4-yl]butyl]benzamide?
The IUPAC name of N-[4-[(4S,11S,13R)-13-(cyclopentylamino)-2,6,10-trioxospiro[1,5,9-triazabicyclo[9.4.0]pentadecane-7,4'-oxane]-4-yl]butyl]benzamide (CID 154814026) is N-[4-[(4S,11S,13R)-13-(cyclopentylamino)-2,6,10-trioxospiro[1,5,9-triazabicyclo[9.4.0]pentadecane-7,4'-oxane]-4-yl]butyl]benzamide.
What is the SMILES notation for N-[4-[(4S,11S,13R)-13-(cyclopentylamino)-2,6,10-trioxospiro[1,5,9-triazabicyclo[9.4.0]pentadecane-7,4'-oxane]-4-yl]butyl]benzamide?
The canonical SMILES for N-[4-[(4S,11S,13R)-13-(cyclopentylamino)-2,6,10-trioxospiro[1,5,9-triazabicyclo[9.4.0]pentadecane-7,4'-oxane]-4-yl]butyl]benzamide is O=C(NCCCC[C@H]1CC(=O)N2CC[C@@H](NC3CCCC3)C[C@H]2C(=O)NCC2(CCOCC2)C(=O)N1)c1ccccc1.
What is the InChIKey of N-[4-[(4S,11S,13R)-13-(cyclopentylamino)-2,6,10-trioxospiro[1,5,9-triazabicyclo[9.4.0]pentadecane-7,4'-oxane]-4-yl]butyl]benzamide?
The InChIKey is HYUFJPQZVGSZSM-VJGNERBWSA-N. The full InChI is InChI=1S/C32H47N5O5/c38-28-21-25(12-6-7-16-33-29(39)23-8-2-1-3-9-23)36-31(41)32(14-18-42-19-15-32)22-34-30(40)27-20-26(13-17-37(27)28)35-24-10-4-5-11-24/h1-3,8-9,24-27,35H,4-7,10-22H2,(H,33,39)(H,34,40)(H,36,41)/t25-,26+,27-/m0/s1.
What are the key properties of N-[4-[(4S,11S,13R)-13-(cyclopentylamino)-2,6,10-trioxospiro[1,5,9-triazabicyclo[9.4.0]pentadecane-7,4'-oxane]-4-yl]butyl]benzamide?
N-[4-[(4S,11S,13R)-13-(cyclopentylamino)-2,6,10-trioxospiro[1,5,9-triazabicyclo[9.4.0]pentadecane-7,4'-oxane]-4-yl]butyl]benzamide has a molecular weight of 581.76 g/mol, XLogP of 2.28, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4S,11S,13R)-13-(cyclopentylamino)-2,6,10-trioxospiro[1,5,9-triazabicyclo[9.4.0]pentadecane-7,4'-oxane]-4-yl]butyl]benzamide is sourced from PubChem (CID 154814026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).