N-benzyl-2-[(1R,7R,8S,22S)-7-(cyclopentylamino)-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide

C32H47N5O6 — CID 146116467

IUPACN-benzyl-2-[(1R,7R,8S,22S)-7-(cyclopentylamino)-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide
SMILESO=C(C[C@@H]1CCN2C[C@@H]1CC(=O)N1CC[C@@H](NC3CCCC3)[C@H]1C(=O)NCCOCCOCC2=O)NCc1ccccc1
InChIInChI=1S/C32H47N5O6/c38-28(34-20-23-6-2-1-3-7-23)18-24-10-13-36-21-25(24)19-29(39)37-14-11-27(35-26-8-4-5-9-26)31(37)32(41)33-12-15-42-16-17-43-22-30(36)40/h1-3,6-7,24-27,31,35H,4-5,8-22H2,(H,33,41)(H,34,38)/t24-,25-,27+,31-/m0/s1
InChIKeyRERKZBMVSTWCEN-LJQIRTBHSA-N
MW597.76 g/mol
LogP1.21
Rot. Bonds6

About N-benzyl-2-[(1R,7R,8S,22S)-7-(cyclopentylamino)-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide

N-benzyl-2-[(1R,7R,8S,22S)-7-(cyclopentylamino)-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide (PubChem CID 146116467) has the molecular formula C32H47N5O6 and a molecular weight of 597.76 g/mol. Its IUPAC name is N-benzyl-2-[(1R,7R,8S,22S)-7-(cyclopentylamino)-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(1R,7R,8S,22S)-7-(cyclopentylamino)-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide
PubChem CID146116467
Molecular FormulaC32H47N5O6
Molecular Weight597.76 g/mol
Exact Mass597.35
IUPAC NameN-benzyl-2-[(1R,7R,8S,22S)-7-(cyclopentylamino)-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide
SMILESO=C(C[C@@H]1CCN2C[C@@H]1CC(=O)N1CC[C@@H](NC3CCCC3)[C@H]1C(=O)NCCOCCOCC2=O)NCc1ccccc1
InChIInChI=1S/C32H47N5O6/c38-28(34-20-23-6-2-1-3-7-23)18-24-10-13-36-21-25(24)19-29(39)37-14-11-27(35-26-8-4-5-9-26)31(37)32(41)33-12-15-42-16-17-43-22-30(36)40/h1-3,6-7,24-27,31,35H,4-5,8-22H2,(H,33,41)(H,34,38)/t24-,25-,27+,31-/m0/s1
InChIKeyRERKZBMVSTWCEN-LJQIRTBHSA-N
XLogP1.21
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.76
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-benzyl-2-[(1R,7R,8S,22S)-7-(cyclopentylamino)-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide with MolForge

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Related Compounds

N-benzyl-2-[(1R,7R,8S,22S)-7-[(4,4-difluorocyclohexyl)amino]-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide
CID 146116466
N-benzyl-2-[(1R,6S,8S,22S)-3,9,18-trioxo-6-(propan-2-ylamino)-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide
CID 146116380
(15S,16R)-16-(cyclopentylamino)-4-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecane-2,5,14-trione
CID 146116434
(1R,6S,8S,23S)-6-(oxan-4-ylamino)-23-(2-oxo-2-pyrrolidin-1-ylethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione
CID 154813375
N-[2-[(15S,16R)-16-[(3-methoxyphenyl)methylamino]-2,5,14-trioxo-7,10-dioxa-1,4,13-triazabicyclo[13.3.0]octadecan-4-yl]ethyl]benzamide
CID 146116422
2-phenoxy-N-[(1S,6R,7S)-2,8,17-trioxo-21-propan-2-yl-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosan-6-yl]acetamide
CID 146116268
(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
2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[(4-morpholin-4-ylphenyl)methyl]acetamide
CID 45196144
N-benzyl-2-[(2R)-3-oxopiperazin-2-yl]acetamide
CID 41385144
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
N-benzyl-2-(cyclopentylamino)acetamide
CID 43084459
N-benzyl-2-[(1R,13R,18S)-13-[(1-benzyltriazol-4-yl)methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide
CID 146117312

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(1R,7R,8S,22S)-7-(cyclopentylamino)-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide?
The IUPAC name of N-benzyl-2-[(1R,7R,8S,22S)-7-(cyclopentylamino)-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide (CID 146116467) is N-benzyl-2-[(1R,7R,8S,22S)-7-(cyclopentylamino)-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[(1R,7R,8S,22S)-7-(cyclopentylamino)-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide?
The canonical SMILES for N-benzyl-2-[(1R,7R,8S,22S)-7-(cyclopentylamino)-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide is O=C(C[C@@H]1CCN2C[C@@H]1CC(=O)N1CC[C@@H](NC3CCCC3)[C@H]1C(=O)NCCOCCOCC2=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[(1R,7R,8S,22S)-7-(cyclopentylamino)-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide?
The InChIKey is RERKZBMVSTWCEN-LJQIRTBHSA-N. The full InChI is InChI=1S/C32H47N5O6/c38-28(34-20-23-6-2-1-3-7-23)18-24-10-13-36-21-25(24)19-29(39)37-14-11-27(35-26-8-4-5-9-26)31(37)32(41)33-12-15-42-16-17-43-22-30(36)40/h1-3,6-7,24-27,31,35H,4-5,8-22H2,(H,33,41)(H,34,38)/t24-,25-,27+,31-/m0/s1.
What are the key properties of N-benzyl-2-[(1R,7R,8S,22S)-7-(cyclopentylamino)-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide?
N-benzyl-2-[(1R,7R,8S,22S)-7-(cyclopentylamino)-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide has a molecular weight of 597.76 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(1R,7R,8S,22S)-7-(cyclopentylamino)-3,9,18-trioxo-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide is sourced from PubChem (CID 146116467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).