N-[(2S,6S,9S,11S,15S,19R)-19-ethyl-2,11-dimethyl-4,5,8,14,18,21-hexaoxo-6-propyl-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide

C26H37N7O8 — CID 134131225

IUPACN-[(2S,6S,9S,11S,15S,19R)-19-ethyl-2,11-dimethyl-4,5,8,14,18,21-hexaoxo-6-propyl-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide
SMILESCCC[C@@H]1NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@@H](NC=O)CNC(=O)[C@@H](CC)NC(=O)c2coc(n2)[C@H](C)NC(=O)C1=O
InChIInChI=1S/C26H37N7O8/c1-5-7-16-20(35)24(39)29-14(4)25-32-18(11-41-25)22(37)30-15(6-2)21(36)27-9-17(28-12-34)26(40)33-10-13(3)8-19(33)23(38)31-16/h11-17,19H,5-10H2,1-4H3,(H,27,36)(H,28,34)(H,29,39)(H,30,37)(H,31,38)/t13-,14-,15+,16-,17-,19-/m0/s1
InChIKeyNQQOGLYNEGZYPJ-VGTAHMJBSA-N
MW575.62 g/mol
LogP-1.30
Rot. Bonds5

About N-[(2S,6S,9S,11S,15S,19R)-19-ethyl-2,11-dimethyl-4,5,8,14,18,21-hexaoxo-6-propyl-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide

N-[(2S,6S,9S,11S,15S,19R)-19-ethyl-2,11-dimethyl-4,5,8,14,18,21-hexaoxo-6-propyl-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide (PubChem CID 134131225) has the molecular formula C26H37N7O8 and a molecular weight of 575.62 g/mol. Its IUPAC name is N-[(2S,6S,9S,11S,15S,19R)-19-ethyl-2,11-dimethyl-4,5,8,14,18,21-hexaoxo-6-propyl-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide.

Molecular Properties

Compound NameN-[(2S,6S,9S,11S,15S,19R)-19-ethyl-2,11-dimethyl-4,5,8,14,18,21-hexaoxo-6-propyl-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide
PubChem CID134131225
Molecular FormulaC26H37N7O8
Molecular Weight575.62 g/mol
Exact Mass575.27
IUPAC NameN-[(2S,6S,9S,11S,15S,19R)-19-ethyl-2,11-dimethyl-4,5,8,14,18,21-hexaoxo-6-propyl-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide
SMILESCCC[C@@H]1NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@@H](NC=O)CNC(=O)[C@@H](CC)NC(=O)c2coc(n2)[C@H](C)NC(=O)C1=O
InChIInChI=1S/C26H37N7O8/c1-5-7-16-20(35)24(39)29-14(4)25-32-18(11-41-25)22(37)30-15(6-2)21(36)27-9-17(28-12-34)26(40)33-10-13(3)8-19(33)23(38)31-16/h11-17,19H,5-10H2,1-4H3,(H,27,36)(H,28,34)(H,29,39)(H,30,37)(H,31,38)/t13-,14-,15+,16-,17-,19-/m0/s1
InChIKeyNQQOGLYNEGZYPJ-VGTAHMJBSA-N
XLogP-1.30
TPSA208.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.62
LogP ≤ 5-1.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(2S,6S,9S,11S,15S,19R)-19-ethyl-2,11-dimethyl-4,5,8,14,18,21-hexaoxo-6-propyl-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,6S,9S,11S,15S,19R)-19-ethyl-2,11-dimethyl-4,5,8,14,18,21-hexaoxo-6-propyl-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide?
The IUPAC name of N-[(2S,6S,9S,11S,15S,19R)-19-ethyl-2,11-dimethyl-4,5,8,14,18,21-hexaoxo-6-propyl-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide (CID 134131225) is N-[(2S,6S,9S,11S,15S,19R)-19-ethyl-2,11-dimethyl-4,5,8,14,18,21-hexaoxo-6-propyl-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide.
What is the SMILES notation for N-[(2S,6S,9S,11S,15S,19R)-19-ethyl-2,11-dimethyl-4,5,8,14,18,21-hexaoxo-6-propyl-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide?
The canonical SMILES for N-[(2S,6S,9S,11S,15S,19R)-19-ethyl-2,11-dimethyl-4,5,8,14,18,21-hexaoxo-6-propyl-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide is CCC[C@@H]1NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@@H](NC=O)CNC(=O)[C@@H](CC)NC(=O)c2coc(n2)[C@H](C)NC(=O)C1=O.
What is the InChIKey of N-[(2S,6S,9S,11S,15S,19R)-19-ethyl-2,11-dimethyl-4,5,8,14,18,21-hexaoxo-6-propyl-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide?
The InChIKey is NQQOGLYNEGZYPJ-VGTAHMJBSA-N. The full InChI is InChI=1S/C26H37N7O8/c1-5-7-16-20(35)24(39)29-14(4)25-32-18(11-41-25)22(37)30-15(6-2)21(36)27-9-17(28-12-34)26(40)33-10-13(3)8-19(33)23(38)31-16/h11-17,19H,5-10H2,1-4H3,(H,27,36)(H,28,34)(H,29,39)(H,30,37)(H,31,38)/t13-,14-,15+,16-,17-,19-/m0/s1.
What are the key properties of N-[(2S,6S,9S,11S,15S,19R)-19-ethyl-2,11-dimethyl-4,5,8,14,18,21-hexaoxo-6-propyl-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide?
N-[(2S,6S,9S,11S,15S,19R)-19-ethyl-2,11-dimethyl-4,5,8,14,18,21-hexaoxo-6-propyl-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide has a molecular weight of 575.62 g/mol, XLogP of -1.30, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,6S,9S,11S,15S,19R)-19-ethyl-2,11-dimethyl-4,5,8,14,18,21-hexaoxo-6-propyl-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide is sourced from PubChem (CID 134131225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).