N-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]oxane-4-carboxamide

C29H46N6O8 — CID 131936291

IUPACN-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]oxane-4-carboxamide
SMILESCC(C)[C@H]1NC(=O)[C@H]2CCC[C@@H]2NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](NC(=O)C3CCOCC3)CN2C(=O)[C@@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C29H46N6O8/c1-14(2)22-28(41)34-23(16(4)36)29(42)35-13-18(31-25(38)17-8-10-43-11-9-17)12-21(35)27(40)30-15(3)24(37)32-20-7-5-6-19(20)26(39)33-22/h14-23,36H,5-13H2,1-4H3,(H,30,40)(H,31,38)(H,32,37)(H,33,39)(H,34,41)/t15-,16+,18-,19-,20-,21-,22+,23+/m0/s1
InChIKeyCYYIZVVTYPYBJN-BPNRERSXSA-N
MW606.72 g/mol
LogP-1.69
Rot. Bonds4

About N-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]oxane-4-carboxamide

N-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]oxane-4-carboxamide (PubChem CID 131936291) has the molecular formula C29H46N6O8 and a molecular weight of 606.72 g/mol. Its IUPAC name is N-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]oxane-4-carboxamide
PubChem CID131936291
Molecular FormulaC29H46N6O8
Molecular Weight606.72 g/mol
Exact Mass606.34
IUPAC NameN-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]oxane-4-carboxamide
SMILESCC(C)[C@H]1NC(=O)[C@H]2CCC[C@@H]2NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](NC(=O)C3CCOCC3)CN2C(=O)[C@@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C29H46N6O8/c1-14(2)22-28(41)34-23(16(4)36)29(42)35-13-18(31-25(38)17-8-10-43-11-9-17)12-21(35)27(40)30-15(3)24(37)32-20-7-5-6-19(20)26(39)33-22/h14-23,36H,5-13H2,1-4H3,(H,30,40)(H,31,38)(H,32,37)(H,33,39)(H,34,41)/t15-,16+,18-,19-,20-,21-,22+,23+/m0/s1
InChIKeyCYYIZVVTYPYBJN-BPNRERSXSA-N
XLogP-1.69
TPSA195.27 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.72
LogP ≤ 5-1.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze N-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]oxane-4-carboxamide with MolForge

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Related Compounds

4-ethyl-N-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]benzamide
CID 131906934
N-[(1S,4S,7S,9S,13S,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-3,4,5-trimethoxybenzamide
CID 131934387
(2R)-N-[(1R,4S,9R,13S,16S,19S,22R)-13-benzyl-16-[(1R)-1-hydroxyethyl]-4-methyl-19-(2-methylpropyl)-3,6,12,15,18,21-hexaoxo-2,5,11,14,17,20-hexazatricyclo[20.3.0.07,11]pentacosan-9-yl]oxolane-2-carboxamide
CID 131947566
(1R,9aR)-N-[(1R,4S,9R,13S,16S,19S,22R)-13-benzyl-16-[(1R)-1-hydroxyethyl]-4-methyl-19-(2-methylpropyl)-3,6,12,15,18,21-hexaoxo-2,5,11,14,17,20-hexazatricyclo[20.3.0.07,11]pentacosan-9-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide
CID 131913870
N-[(1R,4S,7S,9R,13S,16S,19R)-13-benzyl-16-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamide
CID 131911403
N-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,4,5-trifluorobenzamide
CID 56859733
N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-chlorobenzamide
CID 56855758
1-[(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-propan-2-ylphenyl)urea
CID 56857090
(3S,7S,8aS)-7-[(4-chlorophenyl)methylamino]-3-[(1R)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56857464
1-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(2,4-dichlorophenyl)urea
CID 56857656
1-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3-chlorophenyl)urea
CID 56852237
N-[(3R,6S,10R,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]cyclopentanecarboxamide
CID 131911561

Frequently Asked Questions

What is the IUPAC name of N-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]oxane-4-carboxamide?
The IUPAC name of N-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]oxane-4-carboxamide (CID 131936291) is N-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]oxane-4-carboxamide?
The canonical SMILES for N-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]oxane-4-carboxamide is CC(C)[C@H]1NC(=O)[C@H]2CCC[C@@H]2NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](NC(=O)C3CCOCC3)CN2C(=O)[C@@H]([C@@H](C)O)NC1=O.
What is the InChIKey of N-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]oxane-4-carboxamide?
The InChIKey is CYYIZVVTYPYBJN-BPNRERSXSA-N. The full InChI is InChI=1S/C29H46N6O8/c1-14(2)22-28(41)34-23(16(4)36)29(42)35-13-18(31-25(38)17-8-10-43-11-9-17)12-21(35)27(40)30-15(3)24(37)32-20-7-5-6-19(20)26(39)33-22/h14-23,36H,5-13H2,1-4H3,(H,30,40)(H,31,38)(H,32,37)(H,33,39)(H,34,41)/t15-,16+,18-,19-,20-,21-,22+,23+/m0/s1.
What are the key properties of N-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]oxane-4-carboxamide?
N-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]oxane-4-carboxamide has a molecular weight of 606.72 g/mol, XLogP of -1.69, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4S,7S,9S,13R,16R,19S)-13-[(1R)-1-hydroxyethyl]-4-methyl-3,6,12,15,18-pentaoxo-16-propan-2-yl-2,5,11,14,17-pentazatricyclo[17.3.0.07,11]docosan-9-yl]oxane-4-carboxamide is sourced from PubChem (CID 131936291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).