1-N-[(2S,3R)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide

C40H47FN4O6 — CID 68609861

IUPAC1-N-[(2S,3R)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(OCc3ccccc3)c2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIInChI=1S/C40H47FN4O6/c1-4-14-45(15-5-2)40(49)32-21-30(38(42)47)20-31(22-32)39(48)44-36(37(46)25-43-24-28-12-9-13-34(17-28)50-3)19-29-16-33(41)23-35(18-29)51-26-27-10-7-6-8-11-27/h6-13,16-18,20-23,36-37,43,46H,4-5,14-15,19,24-26H2,1-3H3,(H2,42,47)(H,44,48)/t36-,37+/m0/s1
InChIKeyHVZWMQRIKKMXPK-PQQNNWGCSA-N
MW698.84 g/mol
LogP5.27
Rot. Bonds19

About 1-N-[(2S,3R)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide

1-N-[(2S,3R)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (PubChem CID 68609861) has the molecular formula C40H47FN4O6 and a molecular weight of 698.84 g/mol. Its IUPAC name is 1-N-[(2S,3R)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
PubChem CID68609861
Molecular FormulaC40H47FN4O6
Molecular Weight698.84 g/mol
Exact Mass698.35
IUPAC Name1-N-[(2S,3R)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(OCc3ccccc3)c2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIInChI=1S/C40H47FN4O6/c1-4-14-45(15-5-2)40(49)32-21-30(38(42)47)20-31(22-32)39(48)44-36(37(46)25-43-24-28-12-9-13-34(17-28)50-3)19-29-16-33(41)23-35(18-29)51-26-27-10-7-6-8-11-27/h6-13,16-18,20-23,36-37,43,46H,4-5,14-15,19,24-26H2,1-3H3,(H2,42,47)(H,44,48)/t36-,37+/m0/s1
InChIKeyHVZWMQRIKKMXPK-PQQNNWGCSA-N
XLogP5.27
TPSA143.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.84
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?
The IUPAC name of 1-N-[(2S,3R)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (CID 68609861) is 1-N-[(2S,3R)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N-[(2S,3R)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?
The canonical SMILES for 1-N-[(2S,3R)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide is CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(OCc3ccccc3)c2)[C@H](O)CNCc2cccc(OC)c2)c1.
What is the InChIKey of 1-N-[(2S,3R)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?
The InChIKey is HVZWMQRIKKMXPK-PQQNNWGCSA-N. The full InChI is InChI=1S/C40H47FN4O6/c1-4-14-45(15-5-2)40(49)32-21-30(38(42)47)20-31(22-32)39(48)44-36(37(46)25-43-24-28-12-9-13-34(17-28)50-3)19-29-16-33(41)23-35(18-29)51-26-27-10-7-6-8-11-27/h6-13,16-18,20-23,36-37,43,46H,4-5,14-15,19,24-26H2,1-3H3,(H2,42,47)(H,44,48)/t36-,37+/m0/s1.
What are the key properties of 1-N-[(2S,3R)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?
1-N-[(2S,3R)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide has a molecular weight of 698.84 g/mol, XLogP of 5.27, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide is sourced from PubChem (CID 68609861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).