2-[(3S,13S,16S,17R)-3-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2,15-dioxo-17-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide

C34H60N6O7S — CID 147289966

About 2-[(3S,13S,16S,17R)-3-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2,15-dioxo-17-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide

2-[(3S,13S,16S,17R)-3-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2,15-dioxo-17-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide (PubChem CID 147289966) has the molecular formula C34H60N6O7S and a molecular weight of 696.96 g/mol. Its IUPAC name is 2-[(3S,13S,16S,17R)-3-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2,15-dioxo-17-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide.

Molecular Properties

• Compound Name: 2-[(3S,13S,16S,17R)-3-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2,15-dioxo-17-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide
• PubChem CID: 147289966
• Molecular Formula: C34H60N6O7S
• Molecular Weight: 696.96 g/mol
• Exact Mass: 696.42
• IUPAC Name: 2-[(3S,13S,16S,17R)-3-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2,15-dioxo-17-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide
• SMILES: C=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(=O)N2CC[C@H](C(C)C)[C@H]2C(=O)N1
• InChI: InChI=1S/C34H60N6O7S/c1-9-20-35-31(43)29(41)25-17-15-13-11-10-12-14-16-18-26(32(44)40-21-19-24(23(2)3)28(40)30(42)36-25)37-33(45)38-27(34(4,5)6)22-39(7)48(8,46)47/h9,23-28H,1,10-22H2,2-8H3,(H,35,43)(H,36,42)(H2,37,38,45)/t24-,25+,26+,27-,28+/m1/s1
• InChIKey: CTZJXHIQXKYESS-JYIVOWJTSA-N
• XLogP: 2.71
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.96
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,13S,16S,17R)-3-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2,15-dioxo-17-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide?

The IUPAC name of 2-[(3S,13S,16S,17R)-3-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2,15-dioxo-17-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide (CID 147289966) is 2-[(3S,13S,16S,17R)-3-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2,15-dioxo-17-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide.

What is the SMILES notation for 2-[(3S,13S,16S,17R)-3-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2,15-dioxo-17-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide?

The canonical SMILES for 2-[(3S,13S,16S,17R)-3-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2,15-dioxo-17-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide is C=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(=O)N2CC[C@H](C(C)C)[C@H]2C(=O)N1.

What is the InChIKey of 2-[(3S,13S,16S,17R)-3-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2,15-dioxo-17-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide?

The InChIKey is CTZJXHIQXKYESS-JYIVOWJTSA-N. The full InChI is InChI=1S/C34H60N6O7S/c1-9-20-35-31(43)29(41)25-17-15-13-11-10-12-14-16-18-26(32(44)40-21-19-24(23(2)3)28(40)30(42)36-25)37-33(45)38-27(34(4,5)6)22-39(7)48(8,46)47/h9,23-28H,1,10-22H2,2-8H3,(H,35,43)(H,36,42)(H2,37,38,45)/t24-,25+,26+,27-,28+/m1/s1.

What are the key properties of 2-[(3S,13S,16S,17R)-3-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2,15-dioxo-17-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide?

2-[(3S,13S,16S,17R)-3-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2,15-dioxo-17-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide has a molecular weight of 696.96 g/mol, XLogP of 2.71, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,13S,16S,17R)-3-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2,15-dioxo-17-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide is sourced from PubChem (CID 147289966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).