2-phenoxy-N-[(1S,6R,7S)-2,8,17-trioxo-21-propan-2-yl-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosan-6-yl]acetamide

C27H39N5O7 — CID 146116268

IUPAC2-phenoxy-N-[(1S,6R,7S)-2,8,17-trioxo-21-propan-2-yl-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosan-6-yl]acetamide
SMILESCC(C)N1CCN2C(=O)COCCOCCNC(=O)[C@@H]3[C@H](NC(=O)COc4ccccc4)CCN3C(=O)[C@@H]2C1
InChIInChI=1S/C27H39N5O7/c1-19(2)30-11-12-31-22(16-30)27(36)32-10-8-21(29-23(33)17-39-20-6-4-3-5-7-20)25(32)26(35)28-9-13-37-14-15-38-18-24(31)34/h3-7,19,21-22,25H,8-18H2,1-2H3,(H,28,35)(H,29,33)/t21-,22+,25+/m1/s1
InChIKeyMFTCNIOSJYUGRY-SLSDLSHTSA-N
MW545.64 g/mol
LogP-0.76
Rot. Bonds5

About 2-phenoxy-N-[(1S,6R,7S)-2,8,17-trioxo-21-propan-2-yl-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosan-6-yl]acetamide

2-phenoxy-N-[(1S,6R,7S)-2,8,17-trioxo-21-propan-2-yl-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosan-6-yl]acetamide (PubChem CID 146116268) has the molecular formula C27H39N5O7 and a molecular weight of 545.64 g/mol. Its IUPAC name is 2-phenoxy-N-[(1S,6R,7S)-2,8,17-trioxo-21-propan-2-yl-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosan-6-yl]acetamide.

Molecular Properties

Compound Name2-phenoxy-N-[(1S,6R,7S)-2,8,17-trioxo-21-propan-2-yl-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosan-6-yl]acetamide
PubChem CID146116268
Molecular FormulaC27H39N5O7
Molecular Weight545.64 g/mol
Exact Mass545.28
IUPAC Name2-phenoxy-N-[(1S,6R,7S)-2,8,17-trioxo-21-propan-2-yl-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosan-6-yl]acetamide
SMILESCC(C)N1CCN2C(=O)COCCOCCNC(=O)[C@@H]3[C@H](NC(=O)COc4ccccc4)CCN3C(=O)[C@@H]2C1
InChIInChI=1S/C27H39N5O7/c1-19(2)30-11-12-31-22(16-30)27(36)32-10-8-21(29-23(33)17-39-20-6-4-3-5-7-20)25(32)26(35)28-9-13-37-14-15-38-18-24(31)34/h3-7,19,21-22,25H,8-18H2,1-2H3,(H,28,35)(H,29,33)/t21-,22+,25+/m1/s1
InChIKeyMFTCNIOSJYUGRY-SLSDLSHTSA-N
XLogP-0.76
TPSA129.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-phenoxy-N-[(1S,6R,7S)-2,8,17-trioxo-21-propan-2-yl-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosan-6-yl]acetamide with MolForge

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Related Compounds

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-[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
2-(4-phenoxyphenoxy)-N-(1-propan-2-ylpiperidin-4-yl)acetamide
CID 51324308
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
N-(oxan-4-yl)-2-phenoxyacetamide
CID 61062946
N-[(2S,3S)-2-(1-methoxyethyl)-4-oxoazetidin-3-yl]-2-phenoxyacetamide
CID 67744007
2-phenoxy-N-[(1-propan-2-ylpiperidin-4-yl)methyl]acetamide
CID 16895414
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-phenoxyacetamide
CID 5092006
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
(2S)-N-methyl-1-(2-phenoxyacetyl)-4-propan-2-ylpiperazine-2-carboxamide
CID 125018124
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
4-hydroxy-3-[(2-phenoxyacetyl)amino]piperidine-1-carboxylic acid
CID 123895994

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-N-[(1S,6R,7S)-2,8,17-trioxo-21-propan-2-yl-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosan-6-yl]acetamide?
The IUPAC name of 2-phenoxy-N-[(1S,6R,7S)-2,8,17-trioxo-21-propan-2-yl-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosan-6-yl]acetamide (CID 146116268) is 2-phenoxy-N-[(1S,6R,7S)-2,8,17-trioxo-21-propan-2-yl-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosan-6-yl]acetamide.
What is the SMILES notation for 2-phenoxy-N-[(1S,6R,7S)-2,8,17-trioxo-21-propan-2-yl-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosan-6-yl]acetamide?
The canonical SMILES for 2-phenoxy-N-[(1S,6R,7S)-2,8,17-trioxo-21-propan-2-yl-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosan-6-yl]acetamide is CC(C)N1CCN2C(=O)COCCOCCNC(=O)[C@@H]3[C@H](NC(=O)COc4ccccc4)CCN3C(=O)[C@@H]2C1.
What is the InChIKey of 2-phenoxy-N-[(1S,6R,7S)-2,8,17-trioxo-21-propan-2-yl-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosan-6-yl]acetamide?
The InChIKey is MFTCNIOSJYUGRY-SLSDLSHTSA-N. The full InChI is InChI=1S/C27H39N5O7/c1-19(2)30-11-12-31-22(16-30)27(36)32-10-8-21(29-23(33)17-39-20-6-4-3-5-7-20)25(32)26(35)28-9-13-37-14-15-38-18-24(31)34/h3-7,19,21-22,25H,8-18H2,1-2H3,(H,28,35)(H,29,33)/t21-,22+,25+/m1/s1.
What are the key properties of 2-phenoxy-N-[(1S,6R,7S)-2,8,17-trioxo-21-propan-2-yl-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosan-6-yl]acetamide?
2-phenoxy-N-[(1S,6R,7S)-2,8,17-trioxo-21-propan-2-yl-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosan-6-yl]acetamide has a molecular weight of 545.64 g/mol, XLogP of -0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-N-[(1S,6R,7S)-2,8,17-trioxo-21-propan-2-yl-12,15-dioxa-3,9,18,21-tetrazatricyclo[16.4.0.03,7]docosan-6-yl]acetamide is sourced from PubChem (CID 146116268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).