propan-2-yl (3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]pentanoyl]amino]butanoate

C35H47N3O6 — CID 15021438

IUPACpropan-2-yl (3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]pentanoyl]amino]butanoate
SMILESCCC[C@H](NC(=O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O)C(=O)N[C@@H](CC1CCCCC1)C(O)C(=O)OC(C)C
InChIInChI=1S/C35H47N3O6/c1-4-13-28(32(40)37-29(20-24-14-7-5-8-15-24)31(39)35(43)44-23(2)3)36-33(41)30(21-25-16-9-6-10-17-25)38-22-26-18-11-12-19-27(26)34(38)42/h6,9-12,16-19,23-24,28-31,39H,4-5,7-8,13-15,20-22H2,1-3H3,(H,36,41)(H,37,40)/t28-,29-,30-,31?/m0/s1
InChIKeyPXIHYVZAKDAXEW-PFDUYEAOSA-N
MW605.78 g/mol
LogP4.31
Rot. Bonds14

About propan-2-yl (3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]pentanoyl]amino]butanoate

propan-2-yl (3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]pentanoyl]amino]butanoate (PubChem CID 15021438) has the molecular formula C35H47N3O6 and a molecular weight of 605.78 g/mol. Its IUPAC name is propan-2-yl (3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]pentanoyl]amino]butanoate.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]pentanoyl]amino]butanoate
PubChem CID15021438
Molecular FormulaC35H47N3O6
Molecular Weight605.78 g/mol
Exact Mass605.35
IUPAC Namepropan-2-yl (3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]pentanoyl]amino]butanoate
SMILESCCC[C@H](NC(=O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O)C(=O)N[C@@H](CC1CCCCC1)C(O)C(=O)OC(C)C
InChIInChI=1S/C35H47N3O6/c1-4-13-28(32(40)37-29(20-24-14-7-5-8-15-24)31(39)35(43)44-23(2)3)36-33(41)30(21-25-16-9-6-10-17-25)38-22-26-18-11-12-19-27(26)34(38)42/h6,9-12,16-19,23-24,28-31,39H,4-5,7-8,13-15,20-22H2,1-3H3,(H,36,41)(H,37,40)/t28-,29-,30-,31?/m0/s1
InChIKeyPXIHYVZAKDAXEW-PFDUYEAOSA-N
XLogP4.31
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.78
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]pentanoyl]amino]butanoate?
The IUPAC name of propan-2-yl (3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]pentanoyl]amino]butanoate (CID 15021438) is propan-2-yl (3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]pentanoyl]amino]butanoate.
What is the SMILES notation for propan-2-yl (3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]pentanoyl]amino]butanoate?
The canonical SMILES for propan-2-yl (3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]pentanoyl]amino]butanoate is CCC[C@H](NC(=O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O)C(=O)N[C@@H](CC1CCCCC1)C(O)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]pentanoyl]amino]butanoate?
The InChIKey is PXIHYVZAKDAXEW-PFDUYEAOSA-N. The full InChI is InChI=1S/C35H47N3O6/c1-4-13-28(32(40)37-29(20-24-14-7-5-8-15-24)31(39)35(43)44-23(2)3)36-33(41)30(21-25-16-9-6-10-17-25)38-22-26-18-11-12-19-27(26)34(38)42/h6,9-12,16-19,23-24,28-31,39H,4-5,7-8,13-15,20-22H2,1-3H3,(H,36,41)(H,37,40)/t28-,29-,30-,31?/m0/s1.
What are the key properties of propan-2-yl (3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]pentanoyl]amino]butanoate?
propan-2-yl (3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]pentanoyl]amino]butanoate has a molecular weight of 605.78 g/mol, XLogP of 4.31, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]pentanoyl]amino]butanoate is sourced from PubChem (CID 15021438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).