1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-pyridin-2-ylpropan-2-ylamino)butan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C37H51N5O3 — CID 90655856

IUPAC1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-pyridin-2-ylpropan-2-ylamino)butan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2ccccn2)cc(N2CCCCC2)c1
InChIInChI=1S/C37H51N5O3/c1-5-19-42(20-6-2)36(45)30-24-29(25-31(26-30)41-21-13-8-14-22-41)35(44)40-32(23-28-15-9-7-10-16-28)33(43)27-39-37(3,4)34-17-11-12-18-38-34/h7,9-12,15-18,24-26,32-33,39,43H,5-6,8,13-14,19-23,27H2,1-4H3,(H,40,44)/t32-,33+/m0/s1
InChIKeyCSWMOEBFXLXGOK-JHOUSYSJSA-N
MW613.85 g/mol
LogP5.56
Rot. Bonds15

About 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-pyridin-2-ylpropan-2-ylamino)butan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-pyridin-2-ylpropan-2-ylamino)butan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 90655856) has the molecular formula C37H51N5O3 and a molecular weight of 613.85 g/mol. Its IUPAC name is 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-pyridin-2-ylpropan-2-ylamino)butan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-pyridin-2-ylpropan-2-ylamino)butan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID90655856
Molecular FormulaC37H51N5O3
Molecular Weight613.85 g/mol
Exact Mass613.40
IUPAC Name1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-pyridin-2-ylpropan-2-ylamino)butan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2ccccn2)cc(N2CCCCC2)c1
InChIInChI=1S/C37H51N5O3/c1-5-19-42(20-6-2)36(45)30-24-29(25-31(26-30)41-21-13-8-14-22-41)35(44)40-32(23-28-15-9-7-10-16-28)33(43)27-39-37(3,4)34-17-11-12-18-38-34/h7,9-12,15-18,24-26,32-33,39,43H,5-6,8,13-14,19-23,27H2,1-4H3,(H,40,44)/t32-,33+/m0/s1
InChIKeyCSWMOEBFXLXGOK-JHOUSYSJSA-N
XLogP5.56
TPSA97.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.85
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-pyridin-2-ylpropan-2-ylamino)butan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-pyridin-2-ylpropan-2-ylamino)butan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 90655856) is 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-pyridin-2-ylpropan-2-ylamino)butan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-pyridin-2-ylpropan-2-ylamino)butan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-pyridin-2-ylpropan-2-ylamino)butan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2ccccn2)cc(N2CCCCC2)c1.
What is the InChIKey of 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-pyridin-2-ylpropan-2-ylamino)butan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is CSWMOEBFXLXGOK-JHOUSYSJSA-N. The full InChI is InChI=1S/C37H51N5O3/c1-5-19-42(20-6-2)36(45)30-24-29(25-31(26-30)41-21-13-8-14-22-41)35(44)40-32(23-28-15-9-7-10-16-28)33(43)27-39-37(3,4)34-17-11-12-18-38-34/h7,9-12,15-18,24-26,32-33,39,43H,5-6,8,13-14,19-23,27H2,1-4H3,(H,40,44)/t32-,33+/m0/s1.
What are the key properties of 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-pyridin-2-ylpropan-2-ylamino)butan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-pyridin-2-ylpropan-2-ylamino)butan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 613.85 g/mol, XLogP of 5.56, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-pyridin-2-ylpropan-2-ylamino)butan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 90655856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).