(4S)-4-[(5-amino-2-phenoxy-4-pyridinyl)methylamino]-4-cyclohexyl-N-[(2S)-2-[(2-methylpropan-2-yl)oxy]-3-morpholin-4-ylpropyl]butanamide

C33H51N5O4 — CID 67023726

IUPAC(4S)-4-[(5-amino-2-phenoxy-4-pyridinyl)methylamino]-4-cyclohexyl-N-[(2S)-2-[(2-methylpropan-2-yl)oxy]-3-morpholin-4-ylpropyl]butanamide
SMILESCC(C)(C)O[C@@H](CNC(=O)CC[C@H](NCc1cc(Oc2ccccc2)ncc1N)C1CCCCC1)CN1CCOCC1
InChIInChI=1S/C33H51N5O4/c1-33(2,3)42-28(24-38-16-18-40-19-17-38)22-36-31(39)15-14-30(25-10-6-4-7-11-25)35-21-26-20-32(37-23-29(26)34)41-27-12-8-5-9-13-27/h5,8-9,12-13,20,23,25,28,30,35H,4,6-7,10-11,14-19,21-22,24,34H2,1-3H3,(H,36,39)/t28-,30-/m0/s1
InChIKeySPNPBJYYRNPUBW-JDXGNMNLSA-N
MW581.80 g/mol
LogP4.91
Rot. Bonds14

About (4S)-4-[(5-amino-2-phenoxy-4-pyridinyl)methylamino]-4-cyclohexyl-N-[(2S)-2-[(2-methylpropan-2-yl)oxy]-3-morpholin-4-ylpropyl]butanamide

(4S)-4-[(5-amino-2-phenoxy-4-pyridinyl)methylamino]-4-cyclohexyl-N-[(2S)-2-[(2-methylpropan-2-yl)oxy]-3-morpholin-4-ylpropyl]butanamide (PubChem CID 67023726) has the molecular formula C33H51N5O4 and a molecular weight of 581.80 g/mol. Its IUPAC name is (4S)-4-[(5-amino-2-phenoxy-4-pyridinyl)methylamino]-4-cyclohexyl-N-[(2S)-2-[(2-methylpropan-2-yl)oxy]-3-morpholin-4-ylpropyl]butanamide.

Molecular Properties

Compound Name(4S)-4-[(5-amino-2-phenoxy-4-pyridinyl)methylamino]-4-cyclohexyl-N-[(2S)-2-[(2-methylpropan-2-yl)oxy]-3-morpholin-4-ylpropyl]butanamide
PubChem CID67023726
Molecular FormulaC33H51N5O4
Molecular Weight581.80 g/mol
Exact Mass581.39
IUPAC Name(4S)-4-[(5-amino-2-phenoxy-4-pyridinyl)methylamino]-4-cyclohexyl-N-[(2S)-2-[(2-methylpropan-2-yl)oxy]-3-morpholin-4-ylpropyl]butanamide
SMILESCC(C)(C)O[C@@H](CNC(=O)CC[C@H](NCc1cc(Oc2ccccc2)ncc1N)C1CCCCC1)CN1CCOCC1
InChIInChI=1S/C33H51N5O4/c1-33(2,3)42-28(24-38-16-18-40-19-17-38)22-36-31(39)15-14-30(25-10-6-4-7-11-25)35-21-26-20-32(37-23-29(26)34)41-27-12-8-5-9-13-27/h5,8-9,12-13,20,23,25,28,30,35H,4,6-7,10-11,14-19,21-22,24,34H2,1-3H3,(H,36,39)/t28-,30-/m0/s1
InChIKeySPNPBJYYRNPUBW-JDXGNMNLSA-N
XLogP4.91
TPSA110.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.80
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4S)-4-[(5-amino-2-phenoxy-4-pyridinyl)methylamino]-4-cyclohexyl-N-[(2S)-2-[(2-methylpropan-2-yl)oxy]-3-morpholin-4-ylpropyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(5-amino-2-phenoxy-4-pyridinyl)methylamino]-4-cyclohexyl-N-[(2S)-2-[(2-methylpropan-2-yl)oxy]-3-morpholin-4-ylpropyl]butanamide?
The IUPAC name of (4S)-4-[(5-amino-2-phenoxy-4-pyridinyl)methylamino]-4-cyclohexyl-N-[(2S)-2-[(2-methylpropan-2-yl)oxy]-3-morpholin-4-ylpropyl]butanamide (CID 67023726) is (4S)-4-[(5-amino-2-phenoxy-4-pyridinyl)methylamino]-4-cyclohexyl-N-[(2S)-2-[(2-methylpropan-2-yl)oxy]-3-morpholin-4-ylpropyl]butanamide.
What is the SMILES notation for (4S)-4-[(5-amino-2-phenoxy-4-pyridinyl)methylamino]-4-cyclohexyl-N-[(2S)-2-[(2-methylpropan-2-yl)oxy]-3-morpholin-4-ylpropyl]butanamide?
The canonical SMILES for (4S)-4-[(5-amino-2-phenoxy-4-pyridinyl)methylamino]-4-cyclohexyl-N-[(2S)-2-[(2-methylpropan-2-yl)oxy]-3-morpholin-4-ylpropyl]butanamide is CC(C)(C)O[C@@H](CNC(=O)CC[C@H](NCc1cc(Oc2ccccc2)ncc1N)C1CCCCC1)CN1CCOCC1.
What is the InChIKey of (4S)-4-[(5-amino-2-phenoxy-4-pyridinyl)methylamino]-4-cyclohexyl-N-[(2S)-2-[(2-methylpropan-2-yl)oxy]-3-morpholin-4-ylpropyl]butanamide?
The InChIKey is SPNPBJYYRNPUBW-JDXGNMNLSA-N. The full InChI is InChI=1S/C33H51N5O4/c1-33(2,3)42-28(24-38-16-18-40-19-17-38)22-36-31(39)15-14-30(25-10-6-4-7-11-25)35-21-26-20-32(37-23-29(26)34)41-27-12-8-5-9-13-27/h5,8-9,12-13,20,23,25,28,30,35H,4,6-7,10-11,14-19,21-22,24,34H2,1-3H3,(H,36,39)/t28-,30-/m0/s1.
What are the key properties of (4S)-4-[(5-amino-2-phenoxy-4-pyridinyl)methylamino]-4-cyclohexyl-N-[(2S)-2-[(2-methylpropan-2-yl)oxy]-3-morpholin-4-ylpropyl]butanamide?
(4S)-4-[(5-amino-2-phenoxy-4-pyridinyl)methylamino]-4-cyclohexyl-N-[(2S)-2-[(2-methylpropan-2-yl)oxy]-3-morpholin-4-ylpropyl]butanamide has a molecular weight of 581.80 g/mol, XLogP of 4.91, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(5-amino-2-phenoxy-4-pyridinyl)methylamino]-4-cyclohexyl-N-[(2S)-2-[(2-methylpropan-2-yl)oxy]-3-morpholin-4-ylpropyl]butanamide is sourced from PubChem (CID 67023726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).