1-N-[(2S,3R)-4-[2-(3-fluorophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C33H42FN3O3 — CID 71520864

IUPAC1-N-[(2S,3R)-4-[2-(3-fluorophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(F)c2)c1
InChIInChI=1S/C33H42FN3O3/c1-5-18-37(19-6-2)32(40)26-15-10-14-25(21-26)31(39)36-29(20-24-12-8-7-9-13-24)30(38)23-35-33(3,4)27-16-11-17-28(34)22-27/h7-17,21-22,29-30,35,38H,5-6,18-20,23H2,1-4H3,(H,36,39)/t29-,30+/m0/s1
InChIKeyZUJYDDRAOZRSSH-XZWHSSHBSA-N
MW547.72 g/mol
LogP5.31
Rot. Bonds14

About 1-N-[(2S,3R)-4-[2-(3-fluorophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-4-[2-(3-fluorophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 71520864) has the molecular formula C33H42FN3O3 and a molecular weight of 547.72 g/mol. Its IUPAC name is 1-N-[(2S,3R)-4-[2-(3-fluorophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R)-4-[2-(3-fluorophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID71520864
Molecular FormulaC33H42FN3O3
Molecular Weight547.72 g/mol
Exact Mass547.32
IUPAC Name1-N-[(2S,3R)-4-[2-(3-fluorophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(F)c2)c1
InChIInChI=1S/C33H42FN3O3/c1-5-18-37(19-6-2)32(40)26-15-10-14-25(21-26)31(39)36-29(20-24-12-8-7-9-13-24)30(38)23-35-33(3,4)27-16-11-17-28(34)22-27/h7-17,21-22,29-30,35,38H,5-6,18-20,23H2,1-4H3,(H,36,39)/t29-,30+/m0/s1
InChIKeyZUJYDDRAOZRSSH-XZWHSSHBSA-N
XLogP5.31
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.72
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-4-[2-(3-fluorophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3R)-4-[2-(3-fluorophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 71520864) is 1-N-[(2S,3R)-4-[2-(3-fluorophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3R)-4-[2-(3-fluorophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3R)-4-[2-(3-fluorophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(F)c2)c1.
What is the InChIKey of 1-N-[(2S,3R)-4-[2-(3-fluorophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is ZUJYDDRAOZRSSH-XZWHSSHBSA-N. The full InChI is InChI=1S/C33H42FN3O3/c1-5-18-37(19-6-2)32(40)26-15-10-14-25(21-26)31(39)36-29(20-24-12-8-7-9-13-24)30(38)23-35-33(3,4)27-16-11-17-28(34)22-27/h7-17,21-22,29-30,35,38H,5-6,18-20,23H2,1-4H3,(H,36,39)/t29-,30+/m0/s1.
What are the key properties of 1-N-[(2S,3R)-4-[2-(3-fluorophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S,3R)-4-[2-(3-fluorophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 547.72 g/mol, XLogP of 5.31, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R)-4-[2-(3-fluorophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 71520864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).