(11R)-20-methoxy-11-propan-2-yl-15-(4-thiophen-2-ylbutanoyl)-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione

C29H37N5O5S — CID 135095562

IUPAC(11R)-20-methoxy-11-propan-2-yl-15-(4-thiophen-2-ylbutanoyl)-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione
SMILESCOc1ccc2cc1OCCN(C(=O)CCCc1cccs1)CC(=O)N[C@H](C(C)C)C(=O)NCCn1ccnc1-2
InChIInChI=1S/C29H37N5O5S/c1-20(2)27-29(37)31-12-14-33-13-11-30-28(33)21-9-10-23(38-3)24(18-21)39-16-15-34(19-25(35)32-27)26(36)8-4-6-22-7-5-17-40-22/h5,7,9-11,13,17-18,20,27H,4,6,8,12,14-16,19H2,1-3H3,(H,31,37)(H,32,35)/t27-/m1/s1
InChIKeyKWYMWTKXWYLLDT-HHHXNRCGSA-N
MW567.71 g/mol
LogP3.12
Rot. Bonds6

About (11R)-20-methoxy-11-propan-2-yl-15-(4-thiophen-2-ylbutanoyl)-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione

(11R)-20-methoxy-11-propan-2-yl-15-(4-thiophen-2-ylbutanoyl)-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione (PubChem CID 135095562) has the molecular formula C29H37N5O5S and a molecular weight of 567.71 g/mol. Its IUPAC name is (11R)-20-methoxy-11-propan-2-yl-15-(4-thiophen-2-ylbutanoyl)-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione.

Molecular Properties

Compound Name(11R)-20-methoxy-11-propan-2-yl-15-(4-thiophen-2-ylbutanoyl)-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione
PubChem CID135095562
Molecular FormulaC29H37N5O5S
Molecular Weight567.71 g/mol
Exact Mass567.25
IUPAC Name(11R)-20-methoxy-11-propan-2-yl-15-(4-thiophen-2-ylbutanoyl)-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione
SMILESCOc1ccc2cc1OCCN(C(=O)CCCc1cccs1)CC(=O)N[C@H](C(C)C)C(=O)NCCn1ccnc1-2
InChIInChI=1S/C29H37N5O5S/c1-20(2)27-29(37)31-12-14-33-13-11-30-28(33)21-9-10-23(38-3)24(18-21)39-16-15-34(19-25(35)32-27)26(36)8-4-6-22-7-5-17-40-22/h5,7,9-11,13,17-18,20,27H,4,6,8,12,14-16,19H2,1-3H3,(H,31,37)(H,32,35)/t27-/m1/s1
InChIKeyKWYMWTKXWYLLDT-HHHXNRCGSA-N
XLogP3.12
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.71
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (11R)-20-methoxy-11-propan-2-yl-15-(4-thiophen-2-ylbutanoyl)-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione with MolForge

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Related Compounds

N-[(E)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide
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N-[[(6S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methyl]thiophene-2-carboxamide
CID 75367285
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide
CID 31359431
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide
CID 31359432
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide
CID 40075931
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide
CID 40075932
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide
CID 42922985
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide
CID 42923212
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methanamine
CID 121845101
(11R)-15-[3-(difluoromethoxy)benzoyl]-11-isopropyl-20-methoxy-18-oxa-3,6,9,12,15-pentaazatricyclo[17.3.1.0~2,6~]tricosa-1(23),2,4,19,21-pentaene-10,13-dione
CID 135098998
(11R)-15-(2,6-difluoro-3-methoxybenzyl)-11-isopropyl-20-methoxy-18-oxa-3,6,9,12,15-pentaazatricyclo[17.3.1.0~2,6~]tricosa-1(23),2,4,19,21-pentaene-10,13-dione
CID 135104470

Frequently Asked Questions

What is the IUPAC name of (11R)-20-methoxy-11-propan-2-yl-15-(4-thiophen-2-ylbutanoyl)-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione?
The IUPAC name of (11R)-20-methoxy-11-propan-2-yl-15-(4-thiophen-2-ylbutanoyl)-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione (CID 135095562) is (11R)-20-methoxy-11-propan-2-yl-15-(4-thiophen-2-ylbutanoyl)-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione.
What is the SMILES notation for (11R)-20-methoxy-11-propan-2-yl-15-(4-thiophen-2-ylbutanoyl)-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione?
The canonical SMILES for (11R)-20-methoxy-11-propan-2-yl-15-(4-thiophen-2-ylbutanoyl)-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione is COc1ccc2cc1OCCN(C(=O)CCCc1cccs1)CC(=O)N[C@H](C(C)C)C(=O)NCCn1ccnc1-2.
What is the InChIKey of (11R)-20-methoxy-11-propan-2-yl-15-(4-thiophen-2-ylbutanoyl)-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione?
The InChIKey is KWYMWTKXWYLLDT-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H37N5O5S/c1-20(2)27-29(37)31-12-14-33-13-11-30-28(33)21-9-10-23(38-3)24(18-21)39-16-15-34(19-25(35)32-27)26(36)8-4-6-22-7-5-17-40-22/h5,7,9-11,13,17-18,20,27H,4,6,8,12,14-16,19H2,1-3H3,(H,31,37)(H,32,35)/t27-/m1/s1.
What are the key properties of (11R)-20-methoxy-11-propan-2-yl-15-(4-thiophen-2-ylbutanoyl)-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione?
(11R)-20-methoxy-11-propan-2-yl-15-(4-thiophen-2-ylbutanoyl)-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione has a molecular weight of 567.71 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-20-methoxy-11-propan-2-yl-15-(4-thiophen-2-ylbutanoyl)-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione is sourced from PubChem (CID 135095562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).