2-[(3R,6S,9S,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-3-[(2R)-2-methylbutyl]-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-6-yl]acetamide

C29H44N4O6 — CID 44578340

IUPAC2-[(3R,6S,9S,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-3-[(2R)-2-methylbutyl]-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-6-yl]acetamide
SMILESCCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C[C@H](C)CC)C(=O)O1
InChIInChI=1S/C29H44N4O6/c1-5-7-11-19(4)24-17-26(35)31-21(15-20-12-9-8-10-13-20)27(36)32-22(16-25(30)34)28(37)33-23(29(38)39-24)14-18(3)6-2/h8-10,12-13,18-19,21-24H,5-7,11,14-17H2,1-4H3,(H2,30,34)(H,31,35)(H,32,36)(H,33,37)/t18-,19+,21+,22+,23-,24+/m1/s1
InChIKeyVWKYQRFTUODEPK-YNFNHKPXSA-N
MW544.69 g/mol
LogP2.14
Rot. Bonds11

About 2-[(3R,6S,9S,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-3-[(2R)-2-methylbutyl]-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-6-yl]acetamide

2-[(3R,6S,9S,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-3-[(2R)-2-methylbutyl]-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-6-yl]acetamide (PubChem CID 44578340) has the molecular formula C29H44N4O6 and a molecular weight of 544.69 g/mol. Its IUPAC name is 2-[(3R,6S,9S,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-3-[(2R)-2-methylbutyl]-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-6-yl]acetamide.

Molecular Properties

Compound Name2-[(3R,6S,9S,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-3-[(2R)-2-methylbutyl]-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-6-yl]acetamide
PubChem CID44578340
Molecular FormulaC29H44N4O6
Molecular Weight544.69 g/mol
Exact Mass544.33
IUPAC Name2-[(3R,6S,9S,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-3-[(2R)-2-methylbutyl]-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-6-yl]acetamide
SMILESCCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C[C@H](C)CC)C(=O)O1
InChIInChI=1S/C29H44N4O6/c1-5-7-11-19(4)24-17-26(35)31-21(15-20-12-9-8-10-13-20)27(36)32-22(16-25(30)34)28(37)33-23(29(38)39-24)14-18(3)6-2/h8-10,12-13,18-19,21-24H,5-7,11,14-17H2,1-4H3,(H2,30,34)(H,31,35)(H,32,36)(H,33,37)/t18-,19+,21+,22+,23-,24+/m1/s1
InChIKeyVWKYQRFTUODEPK-YNFNHKPXSA-N
XLogP2.14
TPSA156.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.69
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[(3R,6S,9S,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-3-[(2R)-2-methylbutyl]-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-6-yl]acetamide with MolForge

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Related Compounds

(3R,6S,9R,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-3-[(2S)-2-methylbutyl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 44578337
(6S,9S,13S)-9-benzyl-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 177404441
(3R,6S,9R,13R)-3-benzyl-13-[(2S)-hexan-2-yl]-6-methyl-9-(naphthalen-2-ylmethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 46240350
(3R,6S,9R,13R)-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-6-methyl-9-[(4-phenylphenyl)methyl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 46240453
(2S,6S,9S,12R)-6-benzyl-2-[(2S)-hexan-2-yl]-9-methyl-12-[(2S)-3-methylbutan-2-yl]-1-oxa-5,8-diazacyclotridecane-4,7,10,13-tetrone
CID 159046376
2-[(3S,6R,9R,13R)-9-benzyl-4-cyclohexyl-13-[(2S)-hexan-2-yl]-6-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-3-yl]acetic acid
CID 46241911
(3R,6S,9S,13S)-3-[(2S)-butan-2-yl]-6,9-bis[(4-hydroxyphenyl)methyl]-13-octan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 164617559
(3S,6S,9S,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-3-(1H-indol-3-ylmethyl)-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 70881974
(3R,6S,9S,13S)-9-[(4-bromophenyl)methyl]-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 11649839
3-butan-2-yl-13-hexan-2-yl-6-methyl-9-(naphthalen-2-ylmethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 11489547
(3S,6S,9R,12S,19S)-3-benzyl-6-methyl-9-(2-methylpropyl)-19-[(2R)-octan-2-yl]-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
CID 163082190
(7S,10S,13S,16R,19S)-10-benzyl-13-methyl-16-(2-methylpropyl)-7-[(2S)-octan-2-yl]-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
CID 146682068

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S,9S,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-3-[(2R)-2-methylbutyl]-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-6-yl]acetamide?
The IUPAC name of 2-[(3R,6S,9S,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-3-[(2R)-2-methylbutyl]-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-6-yl]acetamide (CID 44578340) is 2-[(3R,6S,9S,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-3-[(2R)-2-methylbutyl]-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-6-yl]acetamide.
What is the SMILES notation for 2-[(3R,6S,9S,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-3-[(2R)-2-methylbutyl]-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-6-yl]acetamide?
The canonical SMILES for 2-[(3R,6S,9S,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-3-[(2R)-2-methylbutyl]-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-6-yl]acetamide is CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C[C@H](C)CC)C(=O)O1.
What is the InChIKey of 2-[(3R,6S,9S,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-3-[(2R)-2-methylbutyl]-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-6-yl]acetamide?
The InChIKey is VWKYQRFTUODEPK-YNFNHKPXSA-N. The full InChI is InChI=1S/C29H44N4O6/c1-5-7-11-19(4)24-17-26(35)31-21(15-20-12-9-8-10-13-20)27(36)32-22(16-25(30)34)28(37)33-23(29(38)39-24)14-18(3)6-2/h8-10,12-13,18-19,21-24H,5-7,11,14-17H2,1-4H3,(H2,30,34)(H,31,35)(H,32,36)(H,33,37)/t18-,19+,21+,22+,23-,24+/m1/s1.
What are the key properties of 2-[(3R,6S,9S,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-3-[(2R)-2-methylbutyl]-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-6-yl]acetamide?
2-[(3R,6S,9S,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-3-[(2R)-2-methylbutyl]-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-6-yl]acetamide has a molecular weight of 544.69 g/mol, XLogP of 2.14, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6S,9S,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-3-[(2R)-2-methylbutyl]-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-6-yl]acetamide is sourced from PubChem (CID 44578340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).