1-[(2R,3S)-4-[ethyl-[(2S,3S)-4-(4-fluorophenyl)-3-hydroxybutan-2-yl]amino]-3-hydroxybutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;1-[(2R,3S)-3-hydroxy-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]butan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;1-[(2R,3S)-3-hydroxy-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]butan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen

C71H120FN21O9 — CID 159917850

IUPAC1-[(2R,3S)-4-[ethyl-[(2S,3S)-4-(4-fluorophenyl)-3-hydroxybutan-2-yl]amino]-3-hydroxybutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;1-[(2R,3S)-3-hydroxy-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]butan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;1-[(2R,3S)-3-hydroxy-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]butan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen
SMILESCCN(C[C@H](O)[C@@H](C)NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](C)[C@@H](O)Cc1ccc(F)cc1.C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)CN(C)[C@@H](C)[C@H](O)c1ccccc1.C[C@H]([C@@H](O)c1ccccc1)N(C)C[C@H](O)[C@@H](C)NC(=O)Nc1cccc(-c2nnnn2C)c1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H34FN7O3.2C23H31N7O3.12H2/c1-5-33(17(3)22(34)13-18-9-11-20(26)12-10-18)15-23(35)16(2)27-25(36)28-21-8-6-7-19(14-21)24-29-30-31-32(24)4;2*1-15(20(31)14-29(3)16(2)21(32)17-9-6-5-7-10-17)24-23(33)25-19-12-8-11-18(13-19)22-26-27-28-30(22)4;;;;;;;;;;;;/h6-12,14,16-17,22-23,34-35H,5,13,15H2,1-4H3,(H2,27,28,36);2*5-13,15-16,20-21,31-32H,14H2,1-4H3,(H2,24,25,33);12*1H/t16-,17+,22+,23+;15-,16+,20+,21+;15-,16-,20+,21-;;;;;;;;;;;;/m111............/s1
InChIKeyNYAATINHEPGEBB-MPNCEBAZSA-N
MW1430.88 g/mol
LogP8.76
Rot. Bonds29

About 1-[(2R,3S)-4-[ethyl-[(2S,3S)-4-(4-fluorophenyl)-3-hydroxybutan-2-yl]amino]-3-hydroxybutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;1-[(2R,3S)-3-hydroxy-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]butan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;1-[(2R,3S)-3-hydroxy-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]butan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen

1-[(2R,3S)-4-[ethyl-[(2S,3S)-4-(4-fluorophenyl)-3-hydroxybutan-2-yl]amino]-3-hydroxybutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;1-[(2R,3S)-3-hydroxy-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]butan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;1-[(2R,3S)-3-hydroxy-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]butan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen (PubChem CID 159917850) has the molecular formula C71H120FN21O9 and a molecular weight of 1430.88 g/mol. Its IUPAC name is 1-[(2R,3S)-4-[ethyl-[(2S,3S)-4-(4-fluorophenyl)-3-hydroxybutan-2-yl]amino]-3-hydroxybutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;1-[(2R,3S)-3-hydroxy-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]butan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;1-[(2R,3S)-3-hydroxy-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]butan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen.

Molecular Properties

Compound Name1-[(2R,3S)-4-[ethyl-[(2S,3S)-4-(4-fluorophenyl)-3-hydroxybutan-2-yl]amino]-3-hydroxybutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;1-[(2R,3S)-3-hydroxy-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]butan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;1-[(2R,3S)-3-hydroxy-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]butan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen
PubChem CID159917850
Molecular FormulaC71H120FN21O9
Molecular Weight1430.88 g/mol
Exact Mass1429.96
IUPAC Name1-[(2R,3S)-4-[ethyl-[(2S,3S)-4-(4-fluorophenyl)-3-hydroxybutan-2-yl]amino]-3-hydroxybutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;1-[(2R,3S)-3-hydroxy-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]butan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;1-[(2R,3S)-3-hydroxy-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]butan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen
SMILESCCN(C[C@H](O)[C@@H](C)NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](C)[C@@H](O)Cc1ccc(F)cc1.C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)CN(C)[C@@H](C)[C@H](O)c1ccccc1.C[C@H]([C@@H](O)c1ccccc1)N(C)C[C@H](O)[C@@H](C)NC(=O)Nc1cccc(-c2nnnn2C)c1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H34FN7O3.2C23H31N7O3.12H2/c1-5-33(17(3)22(34)13-18-9-11-20(26)12-10-18)15-23(35)16(2)27-25(36)28-21-8-6-7-19(14-21)24-29-30-31-32(24)4;2*1-15(20(31)14-29(3)16(2)21(32)17-9-6-5-7-10-17)24-23(33)25-19-12-8-11-18(13-19)22-26-27-28-30(22)4;;;;;;;;;;;;/h6-12,14,16-17,22-23,34-35H,5,13,15H2,1-4H3,(H2,27,28,36);2*5-13,15-16,20-21,31-32H,14H2,1-4H3,(H2,24,25,33);12*1H/t16-,17+,22+,23+;15-,16+,20+,21+;15-,16-,20+,21-;;;;;;;;;;;;/m111............/s1
InChIKeyNYAATINHEPGEBB-MPNCEBAZSA-N
XLogP8.76
TPSA385.29 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds29
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001430.88
LogP ≤ 58.76
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Analyze 1-[(2R,3S)-4-[ethyl-[(2S,3S)-4-(4-fluorophenyl)-3-hydroxybutan-2-yl]amino]-3-hydroxybutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;1-[(2R,3S)-3-hydroxy-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]butan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;1-[(2R,3S)-3-hydroxy-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]butan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen 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 1-[(2R,3S)-4-[ethyl-[(2S,3S)-4-(4-fluorophenyl)-3-hydroxybutan-2-yl]amino]-3-hydroxybutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;1-[(2R,3S)-3-hydroxy-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]butan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;1-[(2R,3S)-3-hydroxy-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]butan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen?
The IUPAC name of 1-[(2R,3S)-4-[ethyl-[(2S,3S)-4-(4-fluorophenyl)-3-hydroxybutan-2-yl]amino]-3-hydroxybutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;1-[(2R,3S)-3-hydroxy-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]butan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;1-[(2R,3S)-3-hydroxy-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]butan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen (CID 159917850) is 1-[(2R,3S)-4-[ethyl-[(2S,3S)-4-(4-fluorophenyl)-3-hydroxybutan-2-yl]amino]-3-hydroxybutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;1-[(2R,3S)-3-hydroxy-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]butan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;1-[(2R,3S)-3-hydroxy-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]butan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen.
What is the SMILES notation for 1-[(2R,3S)-4-[ethyl-[(2S,3S)-4-(4-fluorophenyl)-3-hydroxybutan-2-yl]amino]-3-hydroxybutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;1-[(2R,3S)-3-hydroxy-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]butan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;1-[(2R,3S)-3-hydroxy-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]butan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen?
The canonical SMILES for 1-[(2R,3S)-4-[ethyl-[(2S,3S)-4-(4-fluorophenyl)-3-hydroxybutan-2-yl]amino]-3-hydroxybutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;1-[(2R,3S)-3-hydroxy-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]butan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;1-[(2R,3S)-3-hydroxy-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]butan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen is CCN(C[C@H](O)[C@@H](C)NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](C)[C@@H](O)Cc1ccc(F)cc1.C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)CN(C)[C@@H](C)[C@H](O)c1ccccc1.C[C@H]([C@@H](O)c1ccccc1)N(C)C[C@H](O)[C@@H](C)NC(=O)Nc1cccc(-c2nnnn2C)c1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 1-[(2R,3S)-4-[ethyl-[(2S,3S)-4-(4-fluorophenyl)-3-hydroxybutan-2-yl]amino]-3-hydroxybutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;1-[(2R,3S)-3-hydroxy-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]butan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;1-[(2R,3S)-3-hydroxy-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]butan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen?
The InChIKey is NYAATINHEPGEBB-MPNCEBAZSA-N. The full InChI is InChI=1S/C25H34FN7O3.2C23H31N7O3.12H2/c1-5-33(17(3)22(34)13-18-9-11-20(26)12-10-18)15-23(35)16(2)27-25(36)28-21-8-6-7-19(14-21)24-29-30-31-32(24)4;2*1-15(20(31)14-29(3)16(2)21(32)17-9-6-5-7-10-17)24-23(33)25-19-12-8-11-18(13-19)22-26-27-28-30(22)4;;;;;;;;;;;;/h6-12,14,16-17,22-23,34-35H,5,13,15H2,1-4H3,(H2,27,28,36);2*5-13,15-16,20-21,31-32H,14H2,1-4H3,(H2,24,25,33);12*1H/t16-,17+,22+,23+;15-,16+,20+,21+;15-,16-,20+,21-;;;;;;;;;;;;/m111............/s1.
What are the key properties of 1-[(2R,3S)-4-[ethyl-[(2S,3S)-4-(4-fluorophenyl)-3-hydroxybutan-2-yl]amino]-3-hydroxybutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;1-[(2R,3S)-3-hydroxy-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]butan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;1-[(2R,3S)-3-hydroxy-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]butan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen?
1-[(2R,3S)-4-[ethyl-[(2S,3S)-4-(4-fluorophenyl)-3-hydroxybutan-2-yl]amino]-3-hydroxybutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;1-[(2R,3S)-3-hydroxy-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]butan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;1-[(2R,3S)-3-hydroxy-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]butan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen has a molecular weight of 1430.88 g/mol, XLogP of 8.76, 29 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-4-[ethyl-[(2S,3S)-4-(4-fluorophenyl)-3-hydroxybutan-2-yl]amino]-3-hydroxybutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;1-[(2R,3S)-3-hydroxy-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]butan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;1-[(2R,3S)-3-hydroxy-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]butan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen is sourced from PubChem (CID 159917850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).