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

C30H39N5O7 — CID 146116422

IUPACN-[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
SMILESCOc1cccc(CN[C@@H]2CCN3C(=O)CN(CCNC(=O)c4ccccc4)C(=O)COCCOCCNC(=O)[C@H]23)c1
InChIInChI=1S/C30H39N5O7/c1-40-24-9-5-6-22(18-24)19-33-25-10-13-35-26(36)20-34(14-11-31-29(38)23-7-3-2-4-8-23)27(37)21-42-17-16-41-15-12-32-30(39)28(25)35/h2-9,18,25,28,33H,10-17,19-21H2,1H3,(H,31,38)(H,32,39)/t25-,28+/m1/s1
InChIKeyJXOAMWYMADGYPT-NAKRPHOHSA-N
MW581.67 g/mol
LogP0.18
Rot. Bonds8

About 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

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 (PubChem CID 146116422) has the molecular formula C30H39N5O7 and a molecular weight of 581.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID146116422
Molecular FormulaC30H39N5O7
Molecular Weight581.67 g/mol
Exact Mass581.28
IUPAC NameN-[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
SMILESCOc1cccc(CN[C@@H]2CCN3C(=O)CN(CCNC(=O)c4ccccc4)C(=O)COCCOCCNC(=O)[C@H]23)c1
InChIInChI=1S/C30H39N5O7/c1-40-24-9-5-6-22(18-24)19-33-25-10-13-35-26(36)20-34(14-11-31-29(38)23-7-3-2-4-8-23)27(37)21-42-17-16-41-15-12-32-30(39)28(25)35/h2-9,18,25,28,33H,10-17,19-21H2,1H3,(H,31,38)(H,32,39)/t25-,28+/m1/s1
InChIKeyJXOAMWYMADGYPT-NAKRPHOHSA-N
XLogP0.18
TPSA138.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.67
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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
4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 92721655
4-N-[(3-methoxyphenyl)methyl]-6-N-[[3-(2-morpholin-4-ylethylcarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
CID 58784359
4-[(3-methoxyphenyl)methylcarbamoyl]benzoic acid
CID 61028664
4-methoxy-N-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethyl]benzamide
CID 139726509
2-(3-methoxyphenyl)-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide
CID 110722800
3-[(3-methoxyphenyl)methylamino]-1-methylpyrrolidine-2,5-dione
CID 60872220
4-[2-(3-methoxyphenyl)acetyl]-3-phenylpiperazin-2-one
CID 110728500
3-methoxy-2-[(3-methoxyphenyl)methylamino]-N-(2-morpholin-4-ylethyl)benzamide
CID 146497389
N-[2-(3-oxomorpholin-4-yl)ethyl]pyridine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(CN[C@@H]2CCN3C(=O)CN(CCNC(=O)c4ccccc4)C(=O)COCCOCCNC(=O)[C@H]23)c1.
What is the InChIKey of 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?
The InChIKey is JXOAMWYMADGYPT-NAKRPHOHSA-N. The full InChI is InChI=1S/C30H39N5O7/c1-40-24-9-5-6-22(18-24)19-33-25-10-13-35-26(36)20-34(14-11-31-29(38)23-7-3-2-4-8-23)27(37)21-42-17-16-41-15-12-32-30(39)28(25)35/h2-9,18,25,28,33H,10-17,19-21H2,1H3,(H,31,38)(H,32,39)/t25-,28+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 581.67 g/mol, XLogP of 0.18, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146116422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).