(11S)-14-[[(2S)-2-[[4-amino-2-[4-(3,3-dimethylbutoxy)phenyl]-6-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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

C48H65N11O14S — CID 170440917

IUPAC(11S)-14-[[(2S)-2-[[4-amino-2-[4-(3,3-dimethylbutoxy)phenyl]-6-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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
SMILESCc1nc(-c2ccc(OCCC(C)(C)C)cc2)nc(N)c1C(=O)N[C@@H](CNS(N)(=O)=O)C(=O)N(C)C1C(=O)N[C@@H](C)C(=O)NC(C(=O)O)Cc2ccc(OC[C@H](O)CN)c(c2)-c2cc1cc(OC[C@H](O)CN)c2O
InChIInChI=1S/C48H65N11O14S/c1-24-38(41(51)58-42(54-24)27-8-10-31(11-9-27)71-14-13-48(3,4)5)44(64)57-35(21-53-74(52,69)70)46(66)59(6)39-28-17-33(40(62)37(18-28)73-23-30(61)20-50)32-15-26(7-12-36(32)72-22-29(60)19-49)16-34(47(67)68)56-43(63)25(2)55-45(39)65/h7-12,15,17-18,25,29-30,34-35,39,53,60-62H,13-14,16,19-23,49-50H2,1-6H3,(H,55,65)(H,56,63)(H,57,64)(H,67,68)(H2,51,54,58)(H2,52,69,70)/t25-,29+,30+,34?,35-,39?/m0/s1
InChIKeyNNSZVBSUIURTJD-NJIIBXODSA-N
MW1052.18 g/mol
LogP-0.66
Rot. Bonds20

About (11S)-14-[[(2S)-2-[[4-amino-2-[4-(3,3-dimethylbutoxy)phenyl]-6-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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

(11S)-14-[[(2S)-2-[[4-amino-2-[4-(3,3-dimethylbutoxy)phenyl]-6-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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 170440917) has the molecular formula C48H65N11O14S and a molecular weight of 1052.18 g/mol. Its IUPAC name is (11S)-14-[[(2S)-2-[[4-amino-2-[4-(3,3-dimethylbutoxy)phenyl]-6-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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(11S)-14-[[(2S)-2-[[4-amino-2-[4-(3,3-dimethylbutoxy)phenyl]-6-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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 CID170440917
Molecular FormulaC48H65N11O14S
Molecular Weight1052.18 g/mol
Exact Mass1051.44
IUPAC Name(11S)-14-[[(2S)-2-[[4-amino-2-[4-(3,3-dimethylbutoxy)phenyl]-6-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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
SMILESCc1nc(-c2ccc(OCCC(C)(C)C)cc2)nc(N)c1C(=O)N[C@@H](CNS(N)(=O)=O)C(=O)N(C)C1C(=O)N[C@@H](C)C(=O)NC(C(=O)O)Cc2ccc(OC[C@H](O)CN)c(c2)-c2cc1cc(OC[C@H](O)CN)c2O
InChIInChI=1S/C48H65N11O14S/c1-24-38(41(51)58-42(54-24)27-8-10-31(11-9-27)71-14-13-48(3,4)5)44(64)57-35(21-53-74(52,69)70)46(66)59(6)39-28-17-33(40(62)37(18-28)73-23-30(61)20-50)32-15-26(7-12-36(32)72-22-29(60)19-49)16-34(47(67)68)56-43(63)25(2)55-45(39)65/h7-12,15,17-18,25,29-30,34-35,39,53,60-62H,13-14,16,19-23,49-50H2,1-6H3,(H,55,65)(H,56,63)(H,57,64)(H,67,68)(H2,51,54,58)(H2,52,69,70)/t25-,29+,30+,34?,35-,39?/m0/s1
InChIKeyNNSZVBSUIURTJD-NJIIBXODSA-N
XLogP-0.66
TPSA409.32 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001052.18
LogP ≤ 5-0.66
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Analyze (11S)-14-[[(2S)-2-[[4-amino-2-[4-(3,3-dimethylbutoxy)phenyl]-6-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-14-[[(2S)-2-[[4-amino-2-[4-(3,3-dimethylbutoxy)phenyl]-6-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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 (11S)-14-[[(2S)-2-[[4-amino-2-[4-(3,3-dimethylbutoxy)phenyl]-6-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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 170440917) is (11S)-14-[[(2S)-2-[[4-amino-2-[4-(3,3-dimethylbutoxy)phenyl]-6-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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 (11S)-14-[[(2S)-2-[[4-amino-2-[4-(3,3-dimethylbutoxy)phenyl]-6-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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 (11S)-14-[[(2S)-2-[[4-amino-2-[4-(3,3-dimethylbutoxy)phenyl]-6-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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(OCCC(C)(C)C)cc2)nc(N)c1C(=O)N[C@@H](CNS(N)(=O)=O)C(=O)N(C)C1C(=O)N[C@@H](C)C(=O)NC(C(=O)O)Cc2ccc(OC[C@H](O)CN)c(c2)-c2cc1cc(OC[C@H](O)CN)c2O.
What is the InChIKey of (11S)-14-[[(2S)-2-[[4-amino-2-[4-(3,3-dimethylbutoxy)phenyl]-6-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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 NNSZVBSUIURTJD-NJIIBXODSA-N. The full InChI is InChI=1S/C48H65N11O14S/c1-24-38(41(51)58-42(54-24)27-8-10-31(11-9-27)71-14-13-48(3,4)5)44(64)57-35(21-53-74(52,69)70)46(66)59(6)39-28-17-33(40(62)37(18-28)73-23-30(61)20-50)32-15-26(7-12-36(32)72-22-29(60)19-49)16-34(47(67)68)56-43(63)25(2)55-45(39)65/h7-12,15,17-18,25,29-30,34-35,39,53,60-62H,13-14,16,19-23,49-50H2,1-6H3,(H,55,65)(H,56,63)(H,57,64)(H,67,68)(H2,51,54,58)(H2,52,69,70)/t25-,29+,30+,34?,35-,39?/m0/s1.
What are the key properties of (11S)-14-[[(2S)-2-[[4-amino-2-[4-(3,3-dimethylbutoxy)phenyl]-6-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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?
(11S)-14-[[(2S)-2-[[4-amino-2-[4-(3,3-dimethylbutoxy)phenyl]-6-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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 1052.18 g/mol, XLogP of -0.66, 20 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-14-[[(2S)-2-[[4-amino-2-[4-(3,3-dimethylbutoxy)phenyl]-6-methylpyrimidine-5-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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 170440917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).