(8S,11S,14S)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-2-[[2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

C46H58F2N10O13S — CID 155354132

About (8S,11S,14S)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-2-[[2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

(8S,11S,14S)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-2-[[2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (PubChem CID 155354132) has the molecular formula C46H58F2N10O13S and a molecular weight of 1029.09 g/mol. Its IUPAC name is (8S,11S,14S)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-2-[[2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.

Molecular Properties

• Compound Name: (8S,11S,14S)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-2-[[2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• PubChem CID: 155354132
• Molecular Formula: C46H58F2N10O13S
• Molecular Weight: 1029.09 g/mol
• Exact Mass: 1028.39
• IUPAC Name: (8S,11S,14S)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-2-[[2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• SMILES: Cc1nc(-c2ccc(C(F)(F)C(C)C)cc2)ncc1C(=O)N[C@@H](CNS(N)(=O)=O)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(OC[C@H](O)CN)c(c2)-c2cc1cc(OC[C@H](O)CN)c2O
• InChI: InChI=1S/C46H58F2N10O13S/c1-22(2)46(47,48)28-9-7-26(8-10-28)40-52-18-33(23(3)54-40)42(63)57-35(19-53-72(51,68)69)44(65)58(5)38-27-14-32(39(61)37(15-27)71-21-30(60)17-50)31-12-25(6-11-36(31)70-20-29(59)16-49)13-34(45(66)67)56-41(62)24(4)55-43(38)64/h6-12,14-15,18,22,24,29-30,34-35,38,53,59-61H,13,16-17,19-21,49-50H2,1-5H3,(H,55,64)(H,56,62)(H,57,63)(H,66,67)(H2,51,68,69)/t24-,29+,30+,34-,35-,38-/m0/s1
• InChIKey: VYWLEXSNCOIYPX-ZULVIDFJSA-N
• XLogP: -0.31
• TPSA: 374.07 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.09
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-2-[[2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The IUPAC name of (8S,11S,14S)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-2-[[2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (CID 155354132) is (8S,11S,14S)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-2-[[2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.

What is the SMILES notation for (8S,11S,14S)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-2-[[2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The canonical SMILES for (8S,11S,14S)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-2-[[2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is Cc1nc(-c2ccc(C(F)(F)C(C)C)cc2)ncc1C(=O)N[C@@H](CNS(N)(=O)=O)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(OC[C@H](O)CN)c(c2)-c2cc1cc(OC[C@H](O)CN)c2O.

What is the InChIKey of (8S,11S,14S)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-2-[[2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The InChIKey is VYWLEXSNCOIYPX-ZULVIDFJSA-N. The full InChI is InChI=1S/C46H58F2N10O13S/c1-22(2)46(47,48)28-9-7-26(8-10-28)40-52-18-33(23(3)54-40)42(63)57-35(19-53-72(51,68)69)44(65)58(5)38-27-14-32(39(61)37(15-27)71-21-30(60)17-50)31-12-25(6-11-36(31)70-20-29(59)16-49)13-34(45(66)67)56-41(62)24(4)55-43(38)64/h6-12,14-15,18,22,24,29-30,34-35,38,53,59-61H,13,16-17,19-21,49-50H2,1-5H3,(H,55,64)(H,56,62)(H,57,63)(H,66,67)(H2,51,68,69)/t24-,29+,30+,34-,35-,38-/m0/s1.

What are the key properties of (8S,11S,14S)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-2-[[2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

(8S,11S,14S)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-2-[[2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid has a molecular weight of 1029.09 g/mol, XLogP of -0.31, 19 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-2-[[2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is sourced from PubChem (CID 155354132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).