(2S)-2-[7-[4-[[3-(4-fluorophenyl)-3-oxopropyl]amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid

C29H28FN5O3S — CID 67444680

IUPAC(2S)-2-[7-[4-[[3-(4-fluorophenyl)-3-oxopropyl]amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid
SMILESCc1sc2c(c1C)C(c1ccc(NCCC(=O)c3ccc(F)cc3)cc1)=NC([C@H](C)C(=O)O)c1nnc(C)n1-2
InChIInChI=1S/C29H28FN5O3S/c1-15-17(3)39-28-24(15)26(32-25(16(2)29(37)38)27-34-33-18(4)35(27)28)20-7-11-22(12-8-20)31-14-13-23(36)19-5-9-21(30)10-6-19/h5-12,16,25,31H,13-14H2,1-4H3,(H,37,38)/t16-,25?/m0/s1
InChIKeyHPQMPYCMSQHFCD-YPHZTSLFSA-N
MW545.64 g/mol
LogP5.69
Rot. Bonds8

About (2S)-2-[7-[4-[[3-(4-fluorophenyl)-3-oxopropyl]amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid

(2S)-2-[7-[4-[[3-(4-fluorophenyl)-3-oxopropyl]amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid (PubChem CID 67444680) has the molecular formula C29H28FN5O3S and a molecular weight of 545.64 g/mol. Its IUPAC name is (2S)-2-[7-[4-[[3-(4-fluorophenyl)-3-oxopropyl]amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[7-[4-[[3-(4-fluorophenyl)-3-oxopropyl]amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid
PubChem CID67444680
Molecular FormulaC29H28FN5O3S
Molecular Weight545.64 g/mol
Exact Mass545.19
IUPAC Name(2S)-2-[7-[4-[[3-(4-fluorophenyl)-3-oxopropyl]amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid
SMILESCc1sc2c(c1C)C(c1ccc(NCCC(=O)c3ccc(F)cc3)cc1)=NC([C@H](C)C(=O)O)c1nnc(C)n1-2
InChIInChI=1S/C29H28FN5O3S/c1-15-17(3)39-28-24(15)26(32-25(16(2)29(37)38)27-34-33-18(4)35(27)28)20-7-11-22(12-8-20)31-14-13-23(36)19-5-9-21(30)10-6-19/h5-12,16,25,31H,13-14H2,1-4H3,(H,37,38)/t16-,25?/m0/s1
InChIKeyHPQMPYCMSQHFCD-YPHZTSLFSA-N
XLogP5.69
TPSA109.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[7-[4-[[3-(4-fluorophenyl)-3-oxopropyl]amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-[4-[[3-(4-fluorophenyl)-3-oxopropyl]amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid?
The IUPAC name of (2S)-2-[7-[4-[[3-(4-fluorophenyl)-3-oxopropyl]amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid (CID 67444680) is (2S)-2-[7-[4-[[3-(4-fluorophenyl)-3-oxopropyl]amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[7-[4-[[3-(4-fluorophenyl)-3-oxopropyl]amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid?
The canonical SMILES for (2S)-2-[7-[4-[[3-(4-fluorophenyl)-3-oxopropyl]amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid is Cc1sc2c(c1C)C(c1ccc(NCCC(=O)c3ccc(F)cc3)cc1)=NC([C@H](C)C(=O)O)c1nnc(C)n1-2.
What is the InChIKey of (2S)-2-[7-[4-[[3-(4-fluorophenyl)-3-oxopropyl]amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid?
The InChIKey is HPQMPYCMSQHFCD-YPHZTSLFSA-N. The full InChI is InChI=1S/C29H28FN5O3S/c1-15-17(3)39-28-24(15)26(32-25(16(2)29(37)38)27-34-33-18(4)35(27)28)20-7-11-22(12-8-20)31-14-13-23(36)19-5-9-21(30)10-6-19/h5-12,16,25,31H,13-14H2,1-4H3,(H,37,38)/t16-,25?/m0/s1.
What are the key properties of (2S)-2-[7-[4-[[3-(4-fluorophenyl)-3-oxopropyl]amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid?
(2S)-2-[7-[4-[[3-(4-fluorophenyl)-3-oxopropyl]amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid has a molecular weight of 545.64 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7-[4-[[3-(4-fluorophenyl)-3-oxopropyl]amino]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid is sourced from PubChem (CID 67444680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).