N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclopropylmethyl)-N'-(2-morpholin-4-yl-2-oxoethyl)-N'-[(1S)-1-phenylethyl]butanediamide

C36H57N3O6 — CID 54371497

IUPACN-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclopropylmethyl)-N'-(2-morpholin-4-yl-2-oxoethyl)-N'-[(1S)-1-phenylethyl]butanediamide
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)N(CC1CC1)C(=O)CCC(=O)N(CC(=O)N1CCOCC1)[C@@H](C)c1ccccc1
InChIInChI=1S/C36H57N3O6/c1-26(2)22-32(40)36(44)31(23-28-10-6-4-7-11-28)39(24-29-14-15-29)34(42)17-16-33(41)38(27(3)30-12-8-5-9-13-30)25-35(43)37-18-20-45-21-19-37/h5,8-9,12-13,26-29,31-32,36,40,44H,4,6-7,10-11,14-25H2,1-3H3/t27-,31-,32-,36+/m0/s1
InChIKeyUTNFTGUWJRUBIW-YCYBWUTOSA-N
MW627.87 g/mol
LogP4.56
Rot. Bonds16

About N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclopropylmethyl)-N'-(2-morpholin-4-yl-2-oxoethyl)-N'-[(1S)-1-phenylethyl]butanediamide

N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclopropylmethyl)-N'-(2-morpholin-4-yl-2-oxoethyl)-N'-[(1S)-1-phenylethyl]butanediamide (PubChem CID 54371497) has the molecular formula C36H57N3O6 and a molecular weight of 627.87 g/mol. Its IUPAC name is N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclopropylmethyl)-N'-(2-morpholin-4-yl-2-oxoethyl)-N'-[(1S)-1-phenylethyl]butanediamide.

Molecular Properties

Compound NameN-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclopropylmethyl)-N'-(2-morpholin-4-yl-2-oxoethyl)-N'-[(1S)-1-phenylethyl]butanediamide
PubChem CID54371497
Molecular FormulaC36H57N3O6
Molecular Weight627.87 g/mol
Exact Mass627.42
IUPAC NameN-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclopropylmethyl)-N'-(2-morpholin-4-yl-2-oxoethyl)-N'-[(1S)-1-phenylethyl]butanediamide
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)N(CC1CC1)C(=O)CCC(=O)N(CC(=O)N1CCOCC1)[C@@H](C)c1ccccc1
InChIInChI=1S/C36H57N3O6/c1-26(2)22-32(40)36(44)31(23-28-10-6-4-7-11-28)39(24-29-14-15-29)34(42)17-16-33(41)38(27(3)30-12-8-5-9-13-30)25-35(43)37-18-20-45-21-19-37/h5,8-9,12-13,26-29,31-32,36,40,44H,4,6-7,10-11,14-25H2,1-3H3/t27-,31-,32-,36+/m0/s1
InChIKeyUTNFTGUWJRUBIW-YCYBWUTOSA-N
XLogP4.56
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.87
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclopropylmethyl)-N'-(2-morpholin-4-yl-2-oxoethyl)-N'-[(1S)-1-phenylethyl]butanediamide?
The IUPAC name of N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclopropylmethyl)-N'-(2-morpholin-4-yl-2-oxoethyl)-N'-[(1S)-1-phenylethyl]butanediamide (CID 54371497) is N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclopropylmethyl)-N'-(2-morpholin-4-yl-2-oxoethyl)-N'-[(1S)-1-phenylethyl]butanediamide.
What is the SMILES notation for N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclopropylmethyl)-N'-(2-morpholin-4-yl-2-oxoethyl)-N'-[(1S)-1-phenylethyl]butanediamide?
The canonical SMILES for N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclopropylmethyl)-N'-(2-morpholin-4-yl-2-oxoethyl)-N'-[(1S)-1-phenylethyl]butanediamide is CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)N(CC1CC1)C(=O)CCC(=O)N(CC(=O)N1CCOCC1)[C@@H](C)c1ccccc1.
What is the InChIKey of N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclopropylmethyl)-N'-(2-morpholin-4-yl-2-oxoethyl)-N'-[(1S)-1-phenylethyl]butanediamide?
The InChIKey is UTNFTGUWJRUBIW-YCYBWUTOSA-N. The full InChI is InChI=1S/C36H57N3O6/c1-26(2)22-32(40)36(44)31(23-28-10-6-4-7-11-28)39(24-29-14-15-29)34(42)17-16-33(41)38(27(3)30-12-8-5-9-13-30)25-35(43)37-18-20-45-21-19-37/h5,8-9,12-13,26-29,31-32,36,40,44H,4,6-7,10-11,14-25H2,1-3H3/t27-,31-,32-,36+/m0/s1.
What are the key properties of N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclopropylmethyl)-N'-(2-morpholin-4-yl-2-oxoethyl)-N'-[(1S)-1-phenylethyl]butanediamide?
N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclopropylmethyl)-N'-(2-morpholin-4-yl-2-oxoethyl)-N'-[(1S)-1-phenylethyl]butanediamide has a molecular weight of 627.87 g/mol, XLogP of 4.56, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclopropylmethyl)-N'-(2-morpholin-4-yl-2-oxoethyl)-N'-[(1S)-1-phenylethyl]butanediamide is sourced from PubChem (CID 54371497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).