1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide

C33H38FN5O3S — CID 25175849

IUPAC1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
SMILESCc1csc(CN(C)C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(C)c3cncc(C(C)(C)F)c3)c2)n1
InChIInChI=1S/C33H38FN5O3S/c1-22-21-43-30(36-22)20-39(5)32(42)25-13-9-12-24(15-25)31(41)37-28(14-23-10-7-6-8-11-23)29(40)19-38(4)27-16-26(17-35-18-27)33(2,3)34/h6-13,15-18,21,28-29,40H,14,19-20H2,1-5H3,(H,37,41)/t28-,29+/m0/s1
InChIKeyBKLVTWIPRTULBL-URLMMPGGSA-N
MW603.76 g/mol
LogP5.16
Rot. Bonds12

About 1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide

1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (PubChem CID 25175849) has the molecular formula C33H38FN5O3S and a molecular weight of 603.76 g/mol. Its IUPAC name is 1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
PubChem CID25175849
Molecular FormulaC33H38FN5O3S
Molecular Weight603.76 g/mol
Exact Mass603.27
IUPAC Name1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
SMILESCc1csc(CN(C)C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(C)c3cncc(C(C)(C)F)c3)c2)n1
InChIInChI=1S/C33H38FN5O3S/c1-22-21-43-30(36-22)20-39(5)32(42)25-13-9-12-24(15-25)31(41)37-28(14-23-10-7-6-8-11-23)29(40)19-38(4)27-16-26(17-35-18-27)33(2,3)34/h6-13,15-18,21,28-29,40H,14,19-20H2,1-5H3,(H,37,41)/t28-,29+/m0/s1
InChIKeyBKLVTWIPRTULBL-URLMMPGGSA-N
XLogP5.16
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.76
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (CID 25175849) is 1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is Cc1csc(CN(C)C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(C)c3cncc(C(C)(C)F)c3)c2)n1.
What is the InChIKey of 1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?
The InChIKey is BKLVTWIPRTULBL-URLMMPGGSA-N. The full InChI is InChI=1S/C33H38FN5O3S/c1-22-21-43-30(36-22)20-39(5)32(42)25-13-9-12-24(15-25)31(41)37-28(14-23-10-7-6-8-11-23)29(40)19-38(4)27-16-26(17-35-18-27)33(2,3)34/h6-13,15-18,21,28-29,40H,14,19-20H2,1-5H3,(H,37,41)/t28-,29+/m0/s1.
What are the key properties of 1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?
1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide has a molecular weight of 603.76 g/mol, XLogP of 5.16, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 25175849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).