N-[(2S,6S,9S,11S,15S,19R)-19-(hydroxymethyl)-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

C25H35N7O9 — CID 134143278

IUPACN-[(2S,6S,9S,11S,15S,19R)-19-(hydroxymethyl)-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](CO)NC(=O)c2coc(n2)[C@H](C)NC(=O)C1=O
InChIInChI=1S/C25H35N7O9/c1-4-5-14-19(35)23(39)28-13(3)24-31-17(10-41-24)21(37)30-16(9-33)20(36)26-7-15(27-11-34)25(40)32-8-12(2)6-18(32)22(38)29-14/h10-16,18,33H,4-9H2,1-3H3,(H,26,36)(H,27,34)(H,28,39)(H,29,38)(H,30,37)/t12-,13-,14-,15-,16+,18-/m0/s1
InChIKeyMYNRODQMSQVUTF-QPMXBGOESA-N
MW577.60 g/mol
LogP-2.72
Rot. Bonds5

About N-[(2S,6S,9S,11S,15S,19R)-19-(hydroxymethyl)-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-(hydroxymethyl)-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 134143278) has the molecular formula C25H35N7O9 and a molecular weight of 577.60 g/mol. Its IUPAC name is N-[(2S,6S,9S,11S,15S,19R)-19-(hydroxymethyl)-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-(hydroxymethyl)-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 CID134143278
Molecular FormulaC25H35N7O9
Molecular Weight577.60 g/mol
Exact Mass577.25
IUPAC NameN-[(2S,6S,9S,11S,15S,19R)-19-(hydroxymethyl)-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](CO)NC(=O)c2coc(n2)[C@H](C)NC(=O)C1=O
InChIInChI=1S/C25H35N7O9/c1-4-5-14-19(35)23(39)28-13(3)24-31-17(10-41-24)21(37)30-16(9-33)20(36)26-7-15(27-11-34)25(40)32-8-12(2)6-18(32)22(38)29-14/h10-16,18,33H,4-9H2,1-3H3,(H,26,36)(H,27,34)(H,28,39)(H,29,38)(H,30,37)/t12-,13-,14-,15-,16+,18-/m0/s1
InChIKeyMYNRODQMSQVUTF-QPMXBGOESA-N
XLogP-2.72
TPSA229.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.60
LogP ≤ 5-2.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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 134143278) is N-[(2S,6S,9S,11S,15S,19R)-19-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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](CO)NC(=O)c2coc(n2)[C@H](C)NC(=O)C1=O.
What is the InChIKey of N-[(2S,6S,9S,11S,15S,19R)-19-(hydroxymethyl)-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 MYNRODQMSQVUTF-QPMXBGOESA-N. The full InChI is InChI=1S/C25H35N7O9/c1-4-5-14-19(35)23(39)28-13(3)24-31-17(10-41-24)21(37)30-16(9-33)20(36)26-7-15(27-11-34)25(40)32-8-12(2)6-18(32)22(38)29-14/h10-16,18,33H,4-9H2,1-3H3,(H,26,36)(H,27,34)(H,28,39)(H,29,38)(H,30,37)/t12-,13-,14-,15-,16+,18-/m0/s1.
What are the key properties of N-[(2S,6S,9S,11S,15S,19R)-19-(hydroxymethyl)-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-(hydroxymethyl)-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 577.60 g/mol, XLogP of -2.72, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,6S,9S,11S,15S,19R)-19-(hydroxymethyl)-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 134143278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).