2-[(3S,9S,12S,14R)-3-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]-14-methyl-2,11-dioxo-1,10-diazabicyclo[10.3.0]pentadecan-9-yl]-2-oxo-N-prop-2-enylacetamide

C31H48N6O5S2 — CID 163894654

About 2-[(3S,9S,12S,14R)-3-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]-14-methyl-2,11-dioxo-1,10-diazabicyclo[10.3.0]pentadecan-9-yl]-2-oxo-N-prop-2-enylacetamide

2-[(3S,9S,12S,14R)-3-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]-14-methyl-2,11-dioxo-1,10-diazabicyclo[10.3.0]pentadecan-9-yl]-2-oxo-N-prop-2-enylacetamide (PubChem CID 163894654) has the molecular formula C31H48N6O5S2 and a molecular weight of 648.90 g/mol. Its IUPAC name is 2-[(3S,9S,12S,14R)-3-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]-14-methyl-2,11-dioxo-1,10-diazabicyclo[10.3.0]pentadecan-9-yl]-2-oxo-N-prop-2-enylacetamide.

Molecular Properties

• Compound Name: 2-[(3S,9S,12S,14R)-3-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]-14-methyl-2,11-dioxo-1,10-diazabicyclo[10.3.0]pentadecan-9-yl]-2-oxo-N-prop-2-enylacetamide
• PubChem CID: 163894654
• Molecular Formula: C31H48N6O5S2
• Molecular Weight: 648.90 g/mol
• Exact Mass: 648.31
• IUPAC Name: 2-[(3S,9S,12S,14R)-3-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]-14-methyl-2,11-dioxo-1,10-diazabicyclo[10.3.0]pentadecan-9-yl]-2-oxo-N-prop-2-enylacetamide
• SMILES: C=CCNC(=O)C(=O)[C@@H]1CCCCC[C@H](NC(=O)N[C@H](CN(C)Sc2cccs2)C(C)(C)C)C(=O)N2C[C@H](C)C[C@H]2C(=O)N1
• InChI: InChI=1S/C31H48N6O5S2/c1-7-15-32-28(40)26(38)21-12-9-8-10-13-22(29(41)37-18-20(2)17-23(37)27(39)33-21)34-30(42)35-24(31(3,4)5)19-36(6)44-25-14-11-16-43-25/h7,11,14,16,20-24H,1,8-10,12-13,15,17-19H2,2-6H3,(H,32,40)(H,33,39)(H2,34,35,42)/t20-,21+,22+,23+,24-/m1/s1
• InChIKey: QEOFALBALXWTSG-LYCSZFELSA-N
• XLogP: 3.33
• TPSA: 139.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.90
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,9S,12S,14R)-3-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]-14-methyl-2,11-dioxo-1,10-diazabicyclo[10.3.0]pentadecan-9-yl]-2-oxo-N-prop-2-enylacetamide?

The IUPAC name of 2-[(3S,9S,12S,14R)-3-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]-14-methyl-2,11-dioxo-1,10-diazabicyclo[10.3.0]pentadecan-9-yl]-2-oxo-N-prop-2-enylacetamide (CID 163894654) is 2-[(3S,9S,12S,14R)-3-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]-14-methyl-2,11-dioxo-1,10-diazabicyclo[10.3.0]pentadecan-9-yl]-2-oxo-N-prop-2-enylacetamide.

What is the SMILES notation for 2-[(3S,9S,12S,14R)-3-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]-14-methyl-2,11-dioxo-1,10-diazabicyclo[10.3.0]pentadecan-9-yl]-2-oxo-N-prop-2-enylacetamide?

The canonical SMILES for 2-[(3S,9S,12S,14R)-3-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]-14-methyl-2,11-dioxo-1,10-diazabicyclo[10.3.0]pentadecan-9-yl]-2-oxo-N-prop-2-enylacetamide is C=CCNC(=O)C(=O)[C@@H]1CCCCC[C@H](NC(=O)N[C@H](CN(C)Sc2cccs2)C(C)(C)C)C(=O)N2C[C@H](C)C[C@H]2C(=O)N1.

What is the InChIKey of 2-[(3S,9S,12S,14R)-3-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]-14-methyl-2,11-dioxo-1,10-diazabicyclo[10.3.0]pentadecan-9-yl]-2-oxo-N-prop-2-enylacetamide?

The InChIKey is QEOFALBALXWTSG-LYCSZFELSA-N. The full InChI is InChI=1S/C31H48N6O5S2/c1-7-15-32-28(40)26(38)21-12-9-8-10-13-22(29(41)37-18-20(2)17-23(37)27(39)33-21)34-30(42)35-24(31(3,4)5)19-36(6)44-25-14-11-16-43-25/h7,11,14,16,20-24H,1,8-10,12-13,15,17-19H2,2-6H3,(H,32,40)(H,33,39)(H2,34,35,42)/t20-,21+,22+,23+,24-/m1/s1.

What are the key properties of 2-[(3S,9S,12S,14R)-3-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]-14-methyl-2,11-dioxo-1,10-diazabicyclo[10.3.0]pentadecan-9-yl]-2-oxo-N-prop-2-enylacetamide?

2-[(3S,9S,12S,14R)-3-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]-14-methyl-2,11-dioxo-1,10-diazabicyclo[10.3.0]pentadecan-9-yl]-2-oxo-N-prop-2-enylacetamide has a molecular weight of 648.90 g/mol, XLogP of 3.33, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,9S,12S,14R)-3-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]-14-methyl-2,11-dioxo-1,10-diazabicyclo[10.3.0]pentadecan-9-yl]-2-oxo-N-prop-2-enylacetamide is sourced from PubChem (CID 163894654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).