N-[(1R,5S,21S,24R)-4,11-dioxo-7-(thiophen-3-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide

C31H40N4O6S — CID 122165288

IUPACN-[(1R,5S,21S,24R)-4,11-dioxo-7-(thiophen-3-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide
SMILESO=C(N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccsc4)C[C@H]3C(=O)NC[C@H]1O2)C1CCOCC1
InChIInChI=1S/C31H40N4O6S/c36-29(22-7-13-39-14-8-22)33-25-6-5-23-9-15-40-27-4-2-1-3-24(27)31(38)35-12-11-34(18-21-10-16-42-20-21)19-26(35)30(37)32-17-28(25)41-23/h1-4,10,16,20,22-23,25-26,28H,5-9,11-15,17-19H2,(H,32,37)(H,33,36)/t23-,25+,26-,28+/m0/s1
InChIKeyYCNAGCVCLZUGTC-JGDRUYDSSA-N
MW596.75 g/mol
LogP2.43
Rot. Bonds4

About N-[(1R,5S,21S,24R)-4,11-dioxo-7-(thiophen-3-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide

N-[(1R,5S,21S,24R)-4,11-dioxo-7-(thiophen-3-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide (PubChem CID 122165288) has the molecular formula C31H40N4O6S and a molecular weight of 596.75 g/mol. Its IUPAC name is N-[(1R,5S,21S,24R)-4,11-dioxo-7-(thiophen-3-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,5S,21S,24R)-4,11-dioxo-7-(thiophen-3-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide
PubChem CID122165288
Molecular FormulaC31H40N4O6S
Molecular Weight596.75 g/mol
Exact Mass596.27
IUPAC NameN-[(1R,5S,21S,24R)-4,11-dioxo-7-(thiophen-3-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide
SMILESO=C(N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccsc4)C[C@H]3C(=O)NC[C@H]1O2)C1CCOCC1
InChIInChI=1S/C31H40N4O6S/c36-29(22-7-13-39-14-8-22)33-25-6-5-23-9-15-40-27-4-2-1-3-24(27)31(38)35-12-11-34(18-21-10-16-42-20-21)19-26(35)30(37)32-17-28(25)41-23/h1-4,10,16,20,22-23,25-26,28H,5-9,11-15,17-19H2,(H,32,37)(H,33,36)/t23-,25+,26-,28+/m0/s1
InChIKeyYCNAGCVCLZUGTC-JGDRUYDSSA-N
XLogP2.43
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.75
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1R,5S,21S,24R)-4,11-dioxo-7-(thiophen-3-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide with MolForge

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Related Compounds

N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide
CID 122165291
N-[(1R,5S,21S,24R)-7-cyclohexyl-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide
CID 122165277
N-[(1R,5S,21S,24R)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide
CID 122165273
N-[(1R,5S,21S,24R)-4,11-dioxo-7-(pyridin-4-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]acetamide
CID 125415997
N-[(1R,5S,21S,24R)-7-benzyl-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide
CID 122165259
N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]acetamide
CID 122165415
N-[(1R,5S,21S,24R)-7-(1,3-benzodioxol-5-ylmethyl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-2-methoxyacetamide
CID 122165241
N-[(1R,5S,21S,24R)-7-(3,3-dimethylbutyl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide
CID 122165254
2-methoxy-N-[(1R,5S,21S,24R)-7-methyl-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]acetamide
CID 122165223
N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide
CID 122165261
(1R,5S,21S,24S)-24-hydroxy-7-[(4-methylsulfonylphenyl)methyl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
CID 122165081
N-[(1R,5S,21S,24R)-7-cyclobutyl-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]acetamide
CID 122165397

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S,21S,24R)-4,11-dioxo-7-(thiophen-3-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide?
The IUPAC name of N-[(1R,5S,21S,24R)-4,11-dioxo-7-(thiophen-3-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide (CID 122165288) is N-[(1R,5S,21S,24R)-4,11-dioxo-7-(thiophen-3-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[(1R,5S,21S,24R)-4,11-dioxo-7-(thiophen-3-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide?
The canonical SMILES for N-[(1R,5S,21S,24R)-4,11-dioxo-7-(thiophen-3-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide is O=C(N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccsc4)C[C@H]3C(=O)NC[C@H]1O2)C1CCOCC1.
What is the InChIKey of N-[(1R,5S,21S,24R)-4,11-dioxo-7-(thiophen-3-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide?
The InChIKey is YCNAGCVCLZUGTC-JGDRUYDSSA-N. The full InChI is InChI=1S/C31H40N4O6S/c36-29(22-7-13-39-14-8-22)33-25-6-5-23-9-15-40-27-4-2-1-3-24(27)31(38)35-12-11-34(18-21-10-16-42-20-21)19-26(35)30(37)32-17-28(25)41-23/h1-4,10,16,20,22-23,25-26,28H,5-9,11-15,17-19H2,(H,32,37)(H,33,36)/t23-,25+,26-,28+/m0/s1.
What are the key properties of N-[(1R,5S,21S,24R)-4,11-dioxo-7-(thiophen-3-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide?
N-[(1R,5S,21S,24R)-4,11-dioxo-7-(thiophen-3-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide has a molecular weight of 596.75 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S,21S,24R)-4,11-dioxo-7-(thiophen-3-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide is sourced from PubChem (CID 122165288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).