2-[(3S,12S,15S,16R,18S)-3-amino-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-N-(cyclopropylmethyl)-2-oxoacetamide

C25H40N4O4 — CID 70335658

IUPAC2-[(3S,12S,15S,16R,18S)-3-amino-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-N-(cyclopropylmethyl)-2-oxoacetamide
SMILESCC1(C)[C@@H]2[C@H]3C(=O)N[C@H](C(=O)C(=O)NCC4CC4)CCCCCCCC[C@H](N)C(=O)N3C[C@@H]21
InChIInChI=1S/C25H40N4O4/c1-25(2)16-14-29-20(19(16)25)22(31)28-18(21(30)23(32)27-13-15-11-12-15)10-8-6-4-3-5-7-9-17(26)24(29)33/h15-20H,3-14,26H2,1-2H3,(H,27,32)(H,28,31)/t16-,17-,18-,19-,20-/m0/s1
InChIKeyJMPSIEFCFYFKDK-HVTWWXFQSA-N
MW460.62 g/mol
LogP1.51
Rot. Bonds4

About 2-[(3S,12S,15S,16R,18S)-3-amino-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-N-(cyclopropylmethyl)-2-oxoacetamide

2-[(3S,12S,15S,16R,18S)-3-amino-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-N-(cyclopropylmethyl)-2-oxoacetamide (PubChem CID 70335658) has the molecular formula C25H40N4O4 and a molecular weight of 460.62 g/mol. Its IUPAC name is 2-[(3S,12S,15S,16R,18S)-3-amino-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-N-(cyclopropylmethyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[(3S,12S,15S,16R,18S)-3-amino-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-N-(cyclopropylmethyl)-2-oxoacetamide
PubChem CID70335658
Molecular FormulaC25H40N4O4
Molecular Weight460.62 g/mol
Exact Mass460.30
IUPAC Name2-[(3S,12S,15S,16R,18S)-3-amino-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-N-(cyclopropylmethyl)-2-oxoacetamide
SMILESCC1(C)[C@@H]2[C@H]3C(=O)N[C@H](C(=O)C(=O)NCC4CC4)CCCCCCCC[C@H](N)C(=O)N3C[C@@H]21
InChIInChI=1S/C25H40N4O4/c1-25(2)16-14-29-20(19(16)25)22(31)28-18(21(30)23(32)27-13-15-11-12-15)10-8-6-4-3-5-7-9-17(26)24(29)33/h15-20H,3-14,26H2,1-2H3,(H,27,32)(H,28,31)/t16-,17-,18-,19-,20-/m0/s1
InChIKeyJMPSIEFCFYFKDK-HVTWWXFQSA-N
XLogP1.51
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,12S,15S,16R,18S)-3-amino-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-N-(cyclopropylmethyl)-2-oxoacetamide?
The IUPAC name of 2-[(3S,12S,15S,16R,18S)-3-amino-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-N-(cyclopropylmethyl)-2-oxoacetamide (CID 70335658) is 2-[(3S,12S,15S,16R,18S)-3-amino-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-N-(cyclopropylmethyl)-2-oxoacetamide.
What is the SMILES notation for 2-[(3S,12S,15S,16R,18S)-3-amino-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-N-(cyclopropylmethyl)-2-oxoacetamide?
The canonical SMILES for 2-[(3S,12S,15S,16R,18S)-3-amino-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-N-(cyclopropylmethyl)-2-oxoacetamide is CC1(C)[C@@H]2[C@H]3C(=O)N[C@H](C(=O)C(=O)NCC4CC4)CCCCCCCC[C@H](N)C(=O)N3C[C@@H]21.
What is the InChIKey of 2-[(3S,12S,15S,16R,18S)-3-amino-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-N-(cyclopropylmethyl)-2-oxoacetamide?
The InChIKey is JMPSIEFCFYFKDK-HVTWWXFQSA-N. The full InChI is InChI=1S/C25H40N4O4/c1-25(2)16-14-29-20(19(16)25)22(31)28-18(21(30)23(32)27-13-15-11-12-15)10-8-6-4-3-5-7-9-17(26)24(29)33/h15-20H,3-14,26H2,1-2H3,(H,27,32)(H,28,31)/t16-,17-,18-,19-,20-/m0/s1.
What are the key properties of 2-[(3S,12S,15S,16R,18S)-3-amino-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-N-(cyclopropylmethyl)-2-oxoacetamide?
2-[(3S,12S,15S,16R,18S)-3-amino-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-N-(cyclopropylmethyl)-2-oxoacetamide has a molecular weight of 460.62 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,12S,15S,16R,18S)-3-amino-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-N-(cyclopropylmethyl)-2-oxoacetamide is sourced from PubChem (CID 70335658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).