[(1S,2R,3S,4R,6R,7R,8R,14R)-4-[[[4-(2,3-diamino-3-oxopropyl)phenyl]methylamino]methyl]-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[4-(aminomethyl)phenyl]sulfanylacetate

C38H54N4O5S — CID 122692723

IUPAC[(1S,2R,3S,4R,6R,7R,8R,14R)-4-[[[4-(2,3-diamino-3-oxopropyl)phenyl]methylamino]methyl]-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[4-(aminomethyl)phenyl]sulfanylacetate
SMILESC[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@H](OC(=O)CSc1ccc(CN)cc1)C[C@](C)(CNCc1ccc(CC(N)C(N)=O)cc1)[C@@H](O)[C@@H]3C
InChIInChI=1S/C38H54N4O5S/c1-23-13-15-38-16-14-30(43)33(38)37(23,4)31(47-32(44)21-48-28-11-9-26(19-39)10-12-28)18-36(3,34(45)24(38)2)22-42-20-27-7-5-25(6-8-27)17-29(40)35(41)46/h5-12,23-24,29,31,33-34,42,45H,13-22,39-40H2,1-4H3,(H2,41,46)/t23-,24+,29?,31-,33+,34+,36-,37+,38+/m1/s1
InChIKeyFMCZFUOCHUMEKP-OKYFEHBXSA-N
MW678.94 g/mol
LogP4.10
Rot. Bonds12

About [(1S,2R,3S,4R,6R,7R,8R,14R)-4-[[[4-(2,3-diamino-3-oxopropyl)phenyl]methylamino]methyl]-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[4-(aminomethyl)phenyl]sulfanylacetate

[(1S,2R,3S,4R,6R,7R,8R,14R)-4-[[[4-(2,3-diamino-3-oxopropyl)phenyl]methylamino]methyl]-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[4-(aminomethyl)phenyl]sulfanylacetate (PubChem CID 122692723) has the molecular formula C38H54N4O5S and a molecular weight of 678.94 g/mol. Its IUPAC name is [(1S,2R,3S,4R,6R,7R,8R,14R)-4-[[[4-(2,3-diamino-3-oxopropyl)phenyl]methylamino]methyl]-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[4-(aminomethyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Name[(1S,2R,3S,4R,6R,7R,8R,14R)-4-[[[4-(2,3-diamino-3-oxopropyl)phenyl]methylamino]methyl]-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[4-(aminomethyl)phenyl]sulfanylacetate
PubChem CID122692723
Molecular FormulaC38H54N4O5S
Molecular Weight678.94 g/mol
Exact Mass678.38
IUPAC Name[(1S,2R,3S,4R,6R,7R,8R,14R)-4-[[[4-(2,3-diamino-3-oxopropyl)phenyl]methylamino]methyl]-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[4-(aminomethyl)phenyl]sulfanylacetate
SMILESC[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@H](OC(=O)CSc1ccc(CN)cc1)C[C@](C)(CNCc1ccc(CC(N)C(N)=O)cc1)[C@@H](O)[C@@H]3C
InChIInChI=1S/C38H54N4O5S/c1-23-13-15-38-16-14-30(43)33(38)37(23,4)31(47-32(44)21-48-28-11-9-26(19-39)10-12-28)18-36(3,34(45)24(38)2)22-42-20-27-7-5-25(6-8-27)17-29(40)35(41)46/h5-12,23-24,29,31,33-34,42,45H,13-22,39-40H2,1-4H3,(H2,41,46)/t23-,24+,29?,31-,33+,34+,36-,37+,38+/m1/s1
InChIKeyFMCZFUOCHUMEKP-OKYFEHBXSA-N
XLogP4.10
TPSA170.76 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.94
LogP ≤ 54.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze [(1S,2R,3S,4R,6R,7R,8R,14R)-4-[[[4-(2,3-diamino-3-oxopropyl)phenyl]methylamino]methyl]-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[4-(aminomethyl)phenyl]sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R,6R,7R,8R,14R)-4-[[[4-(2,3-diamino-3-oxopropyl)phenyl]methylamino]methyl]-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[4-(aminomethyl)phenyl]sulfanylacetate?
The IUPAC name of [(1S,2R,3S,4R,6R,7R,8R,14R)-4-[[[4-(2,3-diamino-3-oxopropyl)phenyl]methylamino]methyl]-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[4-(aminomethyl)phenyl]sulfanylacetate (CID 122692723) is [(1S,2R,3S,4R,6R,7R,8R,14R)-4-[[[4-(2,3-diamino-3-oxopropyl)phenyl]methylamino]methyl]-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[4-(aminomethyl)phenyl]sulfanylacetate.
What is the SMILES notation for [(1S,2R,3S,4R,6R,7R,8R,14R)-4-[[[4-(2,3-diamino-3-oxopropyl)phenyl]methylamino]methyl]-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[4-(aminomethyl)phenyl]sulfanylacetate?
The canonical SMILES for [(1S,2R,3S,4R,6R,7R,8R,14R)-4-[[[4-(2,3-diamino-3-oxopropyl)phenyl]methylamino]methyl]-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[4-(aminomethyl)phenyl]sulfanylacetate is C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@H](OC(=O)CSc1ccc(CN)cc1)C[C@](C)(CNCc1ccc(CC(N)C(N)=O)cc1)[C@@H](O)[C@@H]3C.
What is the InChIKey of [(1S,2R,3S,4R,6R,7R,8R,14R)-4-[[[4-(2,3-diamino-3-oxopropyl)phenyl]methylamino]methyl]-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[4-(aminomethyl)phenyl]sulfanylacetate?
The InChIKey is FMCZFUOCHUMEKP-OKYFEHBXSA-N. The full InChI is InChI=1S/C38H54N4O5S/c1-23-13-15-38-16-14-30(43)33(38)37(23,4)31(47-32(44)21-48-28-11-9-26(19-39)10-12-28)18-36(3,34(45)24(38)2)22-42-20-27-7-5-25(6-8-27)17-29(40)35(41)46/h5-12,23-24,29,31,33-34,42,45H,13-22,39-40H2,1-4H3,(H2,41,46)/t23-,24+,29?,31-,33+,34+,36-,37+,38+/m1/s1.
What are the key properties of [(1S,2R,3S,4R,6R,7R,8R,14R)-4-[[[4-(2,3-diamino-3-oxopropyl)phenyl]methylamino]methyl]-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[4-(aminomethyl)phenyl]sulfanylacetate?
[(1S,2R,3S,4R,6R,7R,8R,14R)-4-[[[4-(2,3-diamino-3-oxopropyl)phenyl]methylamino]methyl]-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[4-(aminomethyl)phenyl]sulfanylacetate has a molecular weight of 678.94 g/mol, XLogP of 4.10, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R,6R,7R,8R,14R)-4-[[[4-(2,3-diamino-3-oxopropyl)phenyl]methylamino]methyl]-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[4-(aminomethyl)phenyl]sulfanylacetate is sourced from PubChem (CID 122692723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).