2-[(3S,13S,16S,18S)-2,15-dioxo-18-propan-2-yl-3-[[1-(pyridin-2-ylmethyl)cyclohexyl]carbamoylamino]-1,14-diazatricyclo[14.3.0.04,6]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide

C38H56N6O5 — CID 143025345

IUPAC2-[(3S,13S,16S,18S)-2,15-dioxo-18-propan-2-yl-3-[[1-(pyridin-2-ylmethyl)cyclohexyl]carbamoylamino]-1,14-diazatricyclo[14.3.0.04,6]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide
SMILESC=CCNC(=O)C(=O)[C@@H]1CCCCCCC2CC2[C@H](NC(=O)NC2(Cc3ccccn3)CCCCC2)C(=O)N2C[C@H](C(C)C)C[C@H]2C(=O)N1
InChIInChI=1S/C38H56N6O5/c1-4-19-40-35(47)33(45)30-16-9-6-5-8-14-26-21-29(26)32(36(48)44-24-27(25(2)3)22-31(44)34(46)41-30)42-37(49)43-38(17-11-7-12-18-38)23-28-15-10-13-20-39-28/h4,10,13,15,20,25-27,29-32H,1,5-9,11-12,14,16-19,21-24H2,2-3H3,(H,40,47)(H,41,46)(H2,42,43,49)/t26?,27-,29?,30+,31+,32+/m1/s1
InChIKeyBNSPIRIYQUUSLZ-GGGJOSIXSA-N
MW676.90 g/mol
LogP4.21
Rot. Bonds9

About 2-[(3S,13S,16S,18S)-2,15-dioxo-18-propan-2-yl-3-[[1-(pyridin-2-ylmethyl)cyclohexyl]carbamoylamino]-1,14-diazatricyclo[14.3.0.04,6]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide

2-[(3S,13S,16S,18S)-2,15-dioxo-18-propan-2-yl-3-[[1-(pyridin-2-ylmethyl)cyclohexyl]carbamoylamino]-1,14-diazatricyclo[14.3.0.04,6]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide (PubChem CID 143025345) has the molecular formula C38H56N6O5 and a molecular weight of 676.90 g/mol. Its IUPAC name is 2-[(3S,13S,16S,18S)-2,15-dioxo-18-propan-2-yl-3-[[1-(pyridin-2-ylmethyl)cyclohexyl]carbamoylamino]-1,14-diazatricyclo[14.3.0.04,6]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[(3S,13S,16S,18S)-2,15-dioxo-18-propan-2-yl-3-[[1-(pyridin-2-ylmethyl)cyclohexyl]carbamoylamino]-1,14-diazatricyclo[14.3.0.04,6]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide
PubChem CID143025345
Molecular FormulaC38H56N6O5
Molecular Weight676.90 g/mol
Exact Mass676.43
IUPAC Name2-[(3S,13S,16S,18S)-2,15-dioxo-18-propan-2-yl-3-[[1-(pyridin-2-ylmethyl)cyclohexyl]carbamoylamino]-1,14-diazatricyclo[14.3.0.04,6]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide
SMILESC=CCNC(=O)C(=O)[C@@H]1CCCCCCC2CC2[C@H](NC(=O)NC2(Cc3ccccn3)CCCCC2)C(=O)N2C[C@H](C(C)C)C[C@H]2C(=O)N1
InChIInChI=1S/C38H56N6O5/c1-4-19-40-35(47)33(45)30-16-9-6-5-8-14-26-21-29(26)32(36(48)44-24-27(25(2)3)22-31(44)34(46)41-30)42-37(49)43-38(17-11-7-12-18-38)23-28-15-10-13-20-39-28/h4,10,13,15,20,25-27,29-32H,1,5-9,11-12,14,16-19,21-24H2,2-3H3,(H,40,47)(H,41,46)(H2,42,43,49)/t26?,27-,29?,30+,31+,32+/m1/s1
InChIKeyBNSPIRIYQUUSLZ-GGGJOSIXSA-N
XLogP4.21
TPSA149.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.90
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(3S,13S,16S,18S)-2,15-dioxo-18-propan-2-yl-3-[[1-(pyridin-2-ylmethyl)cyclohexyl]carbamoylamino]-1,14-diazatricyclo[14.3.0.04,6]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,13S,16S,18S)-2,15-dioxo-18-propan-2-yl-3-[[1-(pyridin-2-ylmethyl)cyclohexyl]carbamoylamino]-1,14-diazatricyclo[14.3.0.04,6]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide?
The IUPAC name of 2-[(3S,13S,16S,18S)-2,15-dioxo-18-propan-2-yl-3-[[1-(pyridin-2-ylmethyl)cyclohexyl]carbamoylamino]-1,14-diazatricyclo[14.3.0.04,6]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide (CID 143025345) is 2-[(3S,13S,16S,18S)-2,15-dioxo-18-propan-2-yl-3-[[1-(pyridin-2-ylmethyl)cyclohexyl]carbamoylamino]-1,14-diazatricyclo[14.3.0.04,6]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[(3S,13S,16S,18S)-2,15-dioxo-18-propan-2-yl-3-[[1-(pyridin-2-ylmethyl)cyclohexyl]carbamoylamino]-1,14-diazatricyclo[14.3.0.04,6]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide?
The canonical SMILES for 2-[(3S,13S,16S,18S)-2,15-dioxo-18-propan-2-yl-3-[[1-(pyridin-2-ylmethyl)cyclohexyl]carbamoylamino]-1,14-diazatricyclo[14.3.0.04,6]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide is C=CCNC(=O)C(=O)[C@@H]1CCCCCCC2CC2[C@H](NC(=O)NC2(Cc3ccccn3)CCCCC2)C(=O)N2C[C@H](C(C)C)C[C@H]2C(=O)N1.
What is the InChIKey of 2-[(3S,13S,16S,18S)-2,15-dioxo-18-propan-2-yl-3-[[1-(pyridin-2-ylmethyl)cyclohexyl]carbamoylamino]-1,14-diazatricyclo[14.3.0.04,6]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide?
The InChIKey is BNSPIRIYQUUSLZ-GGGJOSIXSA-N. The full InChI is InChI=1S/C38H56N6O5/c1-4-19-40-35(47)33(45)30-16-9-6-5-8-14-26-21-29(26)32(36(48)44-24-27(25(2)3)22-31(44)34(46)41-30)42-37(49)43-38(17-11-7-12-18-38)23-28-15-10-13-20-39-28/h4,10,13,15,20,25-27,29-32H,1,5-9,11-12,14,16-19,21-24H2,2-3H3,(H,40,47)(H,41,46)(H2,42,43,49)/t26?,27-,29?,30+,31+,32+/m1/s1.
What are the key properties of 2-[(3S,13S,16S,18S)-2,15-dioxo-18-propan-2-yl-3-[[1-(pyridin-2-ylmethyl)cyclohexyl]carbamoylamino]-1,14-diazatricyclo[14.3.0.04,6]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide?
2-[(3S,13S,16S,18S)-2,15-dioxo-18-propan-2-yl-3-[[1-(pyridin-2-ylmethyl)cyclohexyl]carbamoylamino]-1,14-diazatricyclo[14.3.0.04,6]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide has a molecular weight of 676.90 g/mol, XLogP of 4.21, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,13S,16S,18S)-2,15-dioxo-18-propan-2-yl-3-[[1-(pyridin-2-ylmethyl)cyclohexyl]carbamoylamino]-1,14-diazatricyclo[14.3.0.04,6]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide is sourced from PubChem (CID 143025345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).