(9S,12S,15S,18S)-N-(1,3-benzodioxol-5-ylmethyl)-12-[(1R)-1-hydroxyethyl]-15-methyl-4,10,13,16-tetraoxo-2-oxa-5,11,14,17-tetrazatricyclo[18.2.2.15,9]pentacosa-1(23),20(24),21-triene-18-carboxamide

C32H39N5O9 — CID 131924941

IUPAC(9S,12S,15S,18S)-N-(1,3-benzodioxol-5-ylmethyl)-12-[(1R)-1-hydroxyethyl]-15-methyl-4,10,13,16-tetraoxo-2-oxa-5,11,14,17-tetrazatricyclo[18.2.2.15,9]pentacosa-1(23),20(24),21-triene-18-carboxamide
SMILESC[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]2CCCN(C2)C(=O)COc2ccc(cc2)C[C@@H](C(=O)NCc2ccc3c(c2)OCO3)NC1=O
InChIInChI=1S/C32H39N5O9/c1-18-29(40)35-24(31(42)33-14-21-7-10-25-26(13-21)46-17-45-25)12-20-5-8-23(9-6-20)44-16-27(39)37-11-3-4-22(15-37)30(41)36-28(19(2)38)32(43)34-18/h5-10,13,18-19,22,24,28,38H,3-4,11-12,14-17H2,1-2H3,(H,33,42)(H,34,43)(H,35,40)(H,36,41)/t18-,19+,22-,24-,28-/m0/s1
InChIKeyRWLARALAXPFDCB-GHVHKEMJSA-N
MW637.69 g/mol
LogP-0.24
Rot. Bonds4

About (9S,12S,15S,18S)-N-(1,3-benzodioxol-5-ylmethyl)-12-[(1R)-1-hydroxyethyl]-15-methyl-4,10,13,16-tetraoxo-2-oxa-5,11,14,17-tetrazatricyclo[18.2.2.15,9]pentacosa-1(23),20(24),21-triene-18-carboxamide

(9S,12S,15S,18S)-N-(1,3-benzodioxol-5-ylmethyl)-12-[(1R)-1-hydroxyethyl]-15-methyl-4,10,13,16-tetraoxo-2-oxa-5,11,14,17-tetrazatricyclo[18.2.2.15,9]pentacosa-1(23),20(24),21-triene-18-carboxamide (PubChem CID 131924941) has the molecular formula C32H39N5O9 and a molecular weight of 637.69 g/mol. Its IUPAC name is (9S,12S,15S,18S)-N-(1,3-benzodioxol-5-ylmethyl)-12-[(1R)-1-hydroxyethyl]-15-methyl-4,10,13,16-tetraoxo-2-oxa-5,11,14,17-tetrazatricyclo[18.2.2.15,9]pentacosa-1(23),20(24),21-triene-18-carboxamide.

Molecular Properties

Compound Name(9S,12S,15S,18S)-N-(1,3-benzodioxol-5-ylmethyl)-12-[(1R)-1-hydroxyethyl]-15-methyl-4,10,13,16-tetraoxo-2-oxa-5,11,14,17-tetrazatricyclo[18.2.2.15,9]pentacosa-1(23),20(24),21-triene-18-carboxamide
PubChem CID131924941
Molecular FormulaC32H39N5O9
Molecular Weight637.69 g/mol
Exact Mass637.27
IUPAC Name(9S,12S,15S,18S)-N-(1,3-benzodioxol-5-ylmethyl)-12-[(1R)-1-hydroxyethyl]-15-methyl-4,10,13,16-tetraoxo-2-oxa-5,11,14,17-tetrazatricyclo[18.2.2.15,9]pentacosa-1(23),20(24),21-triene-18-carboxamide
SMILESC[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]2CCCN(C2)C(=O)COc2ccc(cc2)C[C@@H](C(=O)NCc2ccc3c(c2)OCO3)NC1=O
InChIInChI=1S/C32H39N5O9/c1-18-29(40)35-24(31(42)33-14-21-7-10-25-26(13-21)46-17-45-25)12-20-5-8-23(9-6-20)44-16-27(39)37-11-3-4-22(15-37)30(41)36-28(19(2)38)32(43)34-18/h5-10,13,18-19,22,24,28,38H,3-4,11-12,14-17H2,1-2H3,(H,33,42)(H,34,43)(H,35,40)(H,36,41)/t18-,19+,22-,24-,28-/m0/s1
InChIKeyRWLARALAXPFDCB-GHVHKEMJSA-N
XLogP-0.24
TPSA184.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.69
LogP ≤ 5-0.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}

Analyze (9S,12S,15S,18S)-N-(1,3-benzodioxol-5-ylmethyl)-12-[(1R)-1-hydroxyethyl]-15-methyl-4,10,13,16-tetraoxo-2-oxa-5,11,14,17-tetrazatricyclo[18.2.2.15,9]pentacosa-1(23),20(24),21-triene-18-carboxamide with MolForge

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Related Compounds

(6S,12R,15S,18S)-N-benzyl-15-methyl-4,7,13,16-tetraoxo-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide
CID 131898437
(6S,12S,15S,18S)-N-(3H-benzimidazol-5-ylmethyl)-15-methyl-4,7,13,16-tetraoxo-6-(2-phenylethyl)-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide
CID 131902564
(6S,12R,15S,18S)-15-methyl-N-(oxan-4-ylmethyl)-4,7,13,16-tetraoxo-6-propan-2-yl-2-oxa-5,8,14,17-tetrazatricyclo[18.2.2.08,12]tetracosa-1(23),20(24),21-triene-18-carboxamide
CID 131905091
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CID 131946505
N-(1,3-benzodioxol-5-ylmethyl)-6-oxodiazinane-3-carboxamide
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(10S,13S,16S)-6-hydroxy-10-[(1R)-1-hydroxyethyl]-13-methyl-N-(oxan-4-ylmethyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide
CID 166617626
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CID 95985903

Frequently Asked Questions

What is the IUPAC name of (9S,12S,15S,18S)-N-(1,3-benzodioxol-5-ylmethyl)-12-[(1R)-1-hydroxyethyl]-15-methyl-4,10,13,16-tetraoxo-2-oxa-5,11,14,17-tetrazatricyclo[18.2.2.15,9]pentacosa-1(23),20(24),21-triene-18-carboxamide?
The IUPAC name of (9S,12S,15S,18S)-N-(1,3-benzodioxol-5-ylmethyl)-12-[(1R)-1-hydroxyethyl]-15-methyl-4,10,13,16-tetraoxo-2-oxa-5,11,14,17-tetrazatricyclo[18.2.2.15,9]pentacosa-1(23),20(24),21-triene-18-carboxamide (CID 131924941) is (9S,12S,15S,18S)-N-(1,3-benzodioxol-5-ylmethyl)-12-[(1R)-1-hydroxyethyl]-15-methyl-4,10,13,16-tetraoxo-2-oxa-5,11,14,17-tetrazatricyclo[18.2.2.15,9]pentacosa-1(23),20(24),21-triene-18-carboxamide.
What is the SMILES notation for (9S,12S,15S,18S)-N-(1,3-benzodioxol-5-ylmethyl)-12-[(1R)-1-hydroxyethyl]-15-methyl-4,10,13,16-tetraoxo-2-oxa-5,11,14,17-tetrazatricyclo[18.2.2.15,9]pentacosa-1(23),20(24),21-triene-18-carboxamide?
The canonical SMILES for (9S,12S,15S,18S)-N-(1,3-benzodioxol-5-ylmethyl)-12-[(1R)-1-hydroxyethyl]-15-methyl-4,10,13,16-tetraoxo-2-oxa-5,11,14,17-tetrazatricyclo[18.2.2.15,9]pentacosa-1(23),20(24),21-triene-18-carboxamide is C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]2CCCN(C2)C(=O)COc2ccc(cc2)C[C@@H](C(=O)NCc2ccc3c(c2)OCO3)NC1=O.
What is the InChIKey of (9S,12S,15S,18S)-N-(1,3-benzodioxol-5-ylmethyl)-12-[(1R)-1-hydroxyethyl]-15-methyl-4,10,13,16-tetraoxo-2-oxa-5,11,14,17-tetrazatricyclo[18.2.2.15,9]pentacosa-1(23),20(24),21-triene-18-carboxamide?
The InChIKey is RWLARALAXPFDCB-GHVHKEMJSA-N. The full InChI is InChI=1S/C32H39N5O9/c1-18-29(40)35-24(31(42)33-14-21-7-10-25-26(13-21)46-17-45-25)12-20-5-8-23(9-6-20)44-16-27(39)37-11-3-4-22(15-37)30(41)36-28(19(2)38)32(43)34-18/h5-10,13,18-19,22,24,28,38H,3-4,11-12,14-17H2,1-2H3,(H,33,42)(H,34,43)(H,35,40)(H,36,41)/t18-,19+,22-,24-,28-/m0/s1.
What are the key properties of (9S,12S,15S,18S)-N-(1,3-benzodioxol-5-ylmethyl)-12-[(1R)-1-hydroxyethyl]-15-methyl-4,10,13,16-tetraoxo-2-oxa-5,11,14,17-tetrazatricyclo[18.2.2.15,9]pentacosa-1(23),20(24),21-triene-18-carboxamide?
(9S,12S,15S,18S)-N-(1,3-benzodioxol-5-ylmethyl)-12-[(1R)-1-hydroxyethyl]-15-methyl-4,10,13,16-tetraoxo-2-oxa-5,11,14,17-tetrazatricyclo[18.2.2.15,9]pentacosa-1(23),20(24),21-triene-18-carboxamide has a molecular weight of 637.69 g/mol, XLogP of -0.24, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,12S,15S,18S)-N-(1,3-benzodioxol-5-ylmethyl)-12-[(1R)-1-hydroxyethyl]-15-methyl-4,10,13,16-tetraoxo-2-oxa-5,11,14,17-tetrazatricyclo[18.2.2.15,9]pentacosa-1(23),20(24),21-triene-18-carboxamide is sourced from PubChem (CID 131924941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).