carbon dioxide;(2R,5S)-N-[(2S)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-3-oxobutan-2-yl]-6-(1H-imidazol-5-yl)-2-methyl-5-[3-(2-methylsulfanylpropanoylamino)propanoylamino]-4-oxohexanamide

C57H67F2N5O13S — CID 176535857

About carbon dioxide;(2R,5S)-N-[(2S)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-3-oxobutan-2-yl]-6-(1H-imidazol-5-yl)-2-methyl-5-[3-(2-methylsulfanylpropanoylamino)propanoylamino]-4-oxohexanamide

carbon dioxide;(2R,5S)-N-[(2S)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-3-oxobutan-2-yl]-6-(1H-imidazol-5-yl)-2-methyl-5-[3-(2-methylsulfanylpropanoylamino)propanoylamino]-4-oxohexanamide (PubChem CID 176535857) has the molecular formula C57H67F2N5O13S and a molecular weight of 1100.25 g/mol. Its IUPAC name is carbon dioxide;(2R,5S)-N-[(2S)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-3-oxobutan-2-yl]-6-(1H-imidazol-5-yl)-2-methyl-5-[3-(2-methylsulfanylpropanoylamino)propanoylamino]-4-oxohexanamide.

Molecular Properties

• Compound Name: carbon dioxide;(2R,5S)-N-[(2S)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-3-oxobutan-2-yl]-6-(1H-imidazol-5-yl)-2-methyl-5-[3-(2-methylsulfanylpropanoylamino)propanoylamino]-4-oxohexanamide
• PubChem CID: 176535857
• Molecular Formula: C57H67F2N5O13S
• Molecular Weight: 1100.25 g/mol
• Exact Mass: 1099.44
• IUPAC Name: carbon dioxide;(2R,5S)-N-[(2S)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-3-oxobutan-2-yl]-6-(1H-imidazol-5-yl)-2-methyl-5-[3-(2-methylsulfanylpropanoylamino)propanoylamino]-4-oxohexanamide
• SMILES: CSC(C)C(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)Cc1cccc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)c1.O=C=O
• InChI: InChI=1S/C56H67F2N5O11S.CO2/c1-30(18-45(67)43(22-37-27-59-29-61-37)63-49(70)15-17-60-51(72)32(3)75-6)50(71)62-31(2)44(66)21-35-9-7-8-34(20-35)19-33-10-12-36(13-11-33)52-73-48-25-39-40-24-42(57)41-23-38(65)14-16-53(41,4)55(40,58)46(68)26-54(39,5)56(48,74-52)47(69)28-64;2-1-3/h7-14,16,20,23,27,29-32,39-40,42-43,46,48,52,64,68H,15,17-19,21-22,24-26,28H2,1-6H3,(H,59,61)(H,60,72)(H,62,71)(H,63,70);/t30-,31+,32?,39+,40+,42+,43+,46+,48-,52-,53+,54+,55+,56-;/m1./s1
• InChIKey: LHVSIHSPKSVMRE-ZZTMLVHGSA-N
• XLogP: 4.26
• TPSA: 277.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.25
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(2R,5S)-N-[(2S)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-3-oxobutan-2-yl]-6-(1H-imidazol-5-yl)-2-methyl-5-[3-(2-methylsulfanylpropanoylamino)propanoylamino]-4-oxohexanamide?

The IUPAC name of carbon dioxide;(2R,5S)-N-[(2S)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-3-oxobutan-2-yl]-6-(1H-imidazol-5-yl)-2-methyl-5-[3-(2-methylsulfanylpropanoylamino)propanoylamino]-4-oxohexanamide (CID 176535857) is carbon dioxide;(2R,5S)-N-[(2S)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-3-oxobutan-2-yl]-6-(1H-imidazol-5-yl)-2-methyl-5-[3-(2-methylsulfanylpropanoylamino)propanoylamino]-4-oxohexanamide.

What is the SMILES notation for carbon dioxide;(2R,5S)-N-[(2S)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-3-oxobutan-2-yl]-6-(1H-imidazol-5-yl)-2-methyl-5-[3-(2-methylsulfanylpropanoylamino)propanoylamino]-4-oxohexanamide?

The canonical SMILES for carbon dioxide;(2R,5S)-N-[(2S)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-3-oxobutan-2-yl]-6-(1H-imidazol-5-yl)-2-methyl-5-[3-(2-methylsulfanylpropanoylamino)propanoylamino]-4-oxohexanamide is CSC(C)C(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)Cc1cccc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)c1.O=C=O.

What is the InChIKey of carbon dioxide;(2R,5S)-N-[(2S)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-3-oxobutan-2-yl]-6-(1H-imidazol-5-yl)-2-methyl-5-[3-(2-methylsulfanylpropanoylamino)propanoylamino]-4-oxohexanamide?

The InChIKey is LHVSIHSPKSVMRE-ZZTMLVHGSA-N. The full InChI is InChI=1S/C56H67F2N5O11S.CO2/c1-30(18-45(67)43(22-37-27-59-29-61-37)63-49(70)15-17-60-51(72)32(3)75-6)50(71)62-31(2)44(66)21-35-9-7-8-34(20-35)19-33-10-12-36(13-11-33)52-73-48-25-39-40-24-42(57)41-23-38(65)14-16-53(41,4)55(40,58)46(68)26-54(39,5)56(48,74-52)47(69)28-64;2-1-3/h7-14,16,20,23,27,29-32,39-40,42-43,46,48,52,64,68H,15,17-19,21-22,24-26,28H2,1-6H3,(H,59,61)(H,60,72)(H,62,71)(H,63,70);/t30-,31+,32?,39+,40+,42+,43+,46+,48-,52-,53+,54+,55+,56-;/m1./s1.

What are the key properties of carbon dioxide;(2R,5S)-N-[(2S)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-3-oxobutan-2-yl]-6-(1H-imidazol-5-yl)-2-methyl-5-[3-(2-methylsulfanylpropanoylamino)propanoylamino]-4-oxohexanamide?

carbon dioxide;(2R,5S)-N-[(2S)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-3-oxobutan-2-yl]-6-(1H-imidazol-5-yl)-2-methyl-5-[3-(2-methylsulfanylpropanoylamino)propanoylamino]-4-oxohexanamide has a molecular weight of 1100.25 g/mol, XLogP of 4.26, 21 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;(2R,5S)-N-[(2S)-4-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-3-oxobutan-2-yl]-6-(1H-imidazol-5-yl)-2-methyl-5-[3-(2-methylsulfanylpropanoylamino)propanoylamino]-4-oxohexanamide is sourced from PubChem (CID 176535857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).