2-[(3S,12S,15S,16R,18S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide

About 2-[(3S,12S,15S,16R,18S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide

2-[(3S,12S,15S,16R,18S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide (PubChem CID 70335798) has the molecular formula C33H51N5O6 and a molecular weight of 613.80 g/mol. Its IUPAC name is 2-[(3S,12S,15S,16R,18S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide.

Molecular Properties

Compound Name	2-[(3S,12S,15S,16R,18S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide
PubChem CID	70335798
Molecular Formula	C33H51N5O6
Molecular Weight	613.80 g/mol
Exact Mass	613.38
IUPAC Name	2-[(3S,12S,15S,16R,18S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide
SMILES	C=CCNC(=O)C(=O)[C@@H]1CCCCCCCC[C@H](NC(=O)N[C@H](C(=O)C2CC2)C(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C
InChI	InChI=1S/C33H51N5O6/c1-6-17-34-30(42)28(40)22-13-11-9-7-8-10-12-14-23(36-32(44)37-25(19(2)3)27(39)20-15-16-20)31(43)38-18-21-24(33(21,4)5)26(38)29(41)35-22/h6,19-26H,1,7-18H2,2-5H3,(H,34,42)(H,35,41)(H2,36,37,44)/t21-,22-,23-,24-,25-,26-/m0/s1
InChIKey	GHRIIVGVFATULN-FRSCJGFNSA-N
XLogP	2.63
TPSA	153.78 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.80
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,12S,15S,16R,18S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide?

The IUPAC name of 2-[(3S,12S,15S,16R,18S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide (CID 70335798) is 2-[(3S,12S,15S,16R,18S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide.

What is the SMILES notation for 2-[(3S,12S,15S,16R,18S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide?

The canonical SMILES for 2-[(3S,12S,15S,16R,18S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide is C=CCNC(=O)C(=O)[C@@H]1CCCCCCCC[C@H](NC(=O)N[C@H](C(=O)C2CC2)C(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C.

What is the InChIKey of 2-[(3S,12S,15S,16R,18S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide?

The InChIKey is GHRIIVGVFATULN-FRSCJGFNSA-N. The full InChI is InChI=1S/C33H51N5O6/c1-6-17-34-30(42)28(40)22-13-11-9-7-8-10-12-14-23(36-32(44)37-25(19(2)3)27(39)20-15-16-20)31(43)38-18-21-24(33(21,4)5)26(38)29(41)35-22/h6,19-26H,1,7-18H2,2-5H3,(H,34,42)(H,35,41)(H2,36,37,44)/t21-,22-,23-,24-,25-,26-/m0/s1.

What are the key properties of 2-[(3S,12S,15S,16R,18S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide?

2-[(3S,12S,15S,16R,18S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide has a molecular weight of 613.80 g/mol, XLogP of 2.63, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,12S,15S,16R,18S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide is sourced from PubChem (CID 70335798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).