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

C30H45N5O6 — CID 146116380

IUPACN-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
SMILESCC(C)N[C@H]1C[C@H]2C(=O)NCCOCCOCC(=O)N3CC[C@@H](CC(=O)NCc4ccccc4)[C@@H](CC(=O)N2C1)C3
InChIInChI=1S/C30H45N5O6/c1-21(2)33-25-16-26-30(39)31-9-11-40-12-13-41-20-29(38)34-10-8-23(24(18-34)15-28(37)35(26)19-25)14-27(36)32-17-22-6-4-3-5-7-22/h3-7,21,23-26,33H,8-20H2,1-2H3,(H,31,39)(H,32,36)/t23-,24-,25-,26-/m0/s1
InChIKeyJBXCRJRQJVVAEF-CQJMVLFOSA-N
MW571.72 g/mol
LogP0.68
Rot. Bonds6

About 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

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 (PubChem CID 146116380) has the molecular formula C30H45N5O6 and a molecular weight of 571.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID146116380
Molecular FormulaC30H45N5O6
Molecular Weight571.72 g/mol
Exact Mass571.34
IUPAC NameN-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
SMILESCC(C)N[C@H]1C[C@H]2C(=O)NCCOCCOCC(=O)N3CC[C@@H](CC(=O)NCc4ccccc4)[C@@H](CC(=O)N2C1)C3
InChIInChI=1S/C30H45N5O6/c1-21(2)33-25-16-26-30(39)31-9-11-40-12-13-41-20-29(38)34-10-8-23(24(18-34)15-28(37)35(26)19-25)14-27(36)32-17-22-6-4-3-5-7-22/h3-7,21,23-26,33H,8-20H2,1-2H3,(H,31,39)(H,32,36)/t23-,24-,25-,26-/m0/s1
InChIKeyJBXCRJRQJVVAEF-CQJMVLFOSA-N
XLogP0.68
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.72
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
(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
(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
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-[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-benzyl-2-[(6S,11S,12R,18R,19S)-18-[(2-hydroxyphenyl)methylamino]-7,14,20-trioxo-2,8,15,21-tetrazapentacyclo[19.2.2.18,12.02,6.015,19]hexacosan-11-yl]acetamide
CID 154813242
(16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-(propan-2-ylamino)ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione
CID 146116514
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
3,3-dimethyl-N-[2-[(15S,17R)-2,5,14-trioxo-17-[(2-phenoxyacetyl)amino]-7,10-dioxa-1,4,13-triazabicyclo[13.4.0]nonadecan-4-yl]ethyl]butanamide
CID 154813278
N-benzyl-2-[(2R)-3-oxopiperazin-2-yl]acetamide
CID 41385144
(16S,17R)-4-(1-benzoylpiperidin-4-yl)-17-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10-dioxa-1,4,13-triazabicyclo[14.2.2]icosane-2,5,14-trione
CID 146116515

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N[C@H]1C[C@H]2C(=O)NCCOCCOCC(=O)N3CC[C@@H](CC(=O)NCc4ccccc4)[C@@H](CC(=O)N2C1)C3.
What is the InChIKey of 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?
The InChIKey is JBXCRJRQJVVAEF-CQJMVLFOSA-N. The full InChI is InChI=1S/C30H45N5O6/c1-21(2)33-25-16-26-30(39)31-9-11-40-12-13-41-20-29(38)34-10-8-23(24(18-34)15-28(37)35(26)19-25)14-27(36)32-17-22-6-4-3-5-7-22/h3-7,21,23-26,33H,8-20H2,1-2H3,(H,31,39)(H,32,36)/t23-,24-,25-,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 571.72 g/mol, XLogP of 0.68, 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,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 is sourced from PubChem (CID 146116380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).