cis-(1R,2R)-1-[[(1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C25H36N6O7 — CID 59287235

IUPACcis-(1R,2R)-1-[[(1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
SMILESC=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)NC(=O)OCCCCCn1cc(nn1)CO2)C(=O)O
InChIInChI=1S/C25H36N6O7/c1-4-16-11-25(16,23(34)35)27-21(32)19-10-18-13-31(19)22(33)20(15(2)3)26-24(36)37-9-7-5-6-8-30-12-17(14-38-18)28-29-30/h4,12,15-16,18-20H,1,5-11,13-14H2,2-3H3,(H,26,36)(H,27,32)(H,34,35)/t16-,18+,19-,20-,25+/m0/s1
InChIKeyXCXPHGQHMLJTIB-FFNOWUMVSA-N
MW532.60 g/mol
LogP0.84
Rot. Bonds5

About cis-(1R,2R)-1-[[(1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

cis-(1R,2R)-1-[[(1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 59287235) has the molecular formula C25H36N6O7 and a molecular weight of 532.60 g/mol. Its IUPAC name is cis-(1R,2R)-1-[[(1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2R)-1-[[(1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
PubChem CID59287235
Molecular FormulaC25H36N6O7
Molecular Weight532.60 g/mol
Exact Mass532.26
IUPAC Namecis-(1R,2R)-1-[[(1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
SMILESC=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)NC(=O)OCCCCCn1cc(nn1)CO2)C(=O)O
InChIInChI=1S/C25H36N6O7/c1-4-16-11-25(16,23(34)35)27-21(32)19-10-18-13-31(19)22(33)20(15(2)3)26-24(36)37-9-7-5-6-8-30-12-17(14-38-18)28-29-30/h4,12,15-16,18-20H,1,5-11,13-14H2,2-3H3,(H,26,36)(H,27,32)(H,34,35)/t16-,18+,19-,20-,25+/m0/s1
InChIKeyXCXPHGQHMLJTIB-FFNOWUMVSA-N
XLogP0.84
TPSA164.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze cis-(1R,2R)-1-[[(1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-1-[[(1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2R)-1-[[(1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 59287235) is cis-(1R,2R)-1-[[(1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2R)-1-[[(1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2R)-1-[[(1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)NC(=O)OCCCCCn1cc(nn1)CO2)C(=O)O.
What is the InChIKey of cis-(1R,2R)-1-[[(1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The InChIKey is XCXPHGQHMLJTIB-FFNOWUMVSA-N. The full InChI is InChI=1S/C25H36N6O7/c1-4-16-11-25(16,23(34)35)27-21(32)19-10-18-13-31(19)22(33)20(15(2)3)26-24(36)37-9-7-5-6-8-30-12-17(14-38-18)28-29-30/h4,12,15-16,18-20H,1,5-11,13-14H2,2-3H3,(H,26,36)(H,27,32)(H,34,35)/t16-,18+,19-,20-,25+/m0/s1.
What are the key properties of cis-(1R,2R)-1-[[(1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
cis-(1R,2R)-1-[[(1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 532.60 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-1-[[(1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59287235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).