butyl N-[(3R,5S)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate

C36H54N4O5 — CID 67875176

IUPACbutyl N-[(3R,5S)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCCCCOC(=O)NC(Cc1ccccc1)[C@H](O)C[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC(CNC)CC1)C(C)C
InChIInChI=1S/C36H54N4O5/c1-5-6-21-45-36(44)38-31(23-28-15-11-8-12-16-28)32(41)24-30(22-27-13-9-7-10-14-27)34(42)39-33(26(2)3)35(43)40-19-17-29(18-20-40)25-37-4/h7-16,26,29-33,37,41H,5-6,17-25H2,1-4H3,(H,38,44)(H,39,42)/t30-,31?,32+,33-/m0/s1
InChIKeyGZFPBYPCEIAJSU-KZRJWHRGSA-N
MW622.85 g/mol
LogP4.33
Rot. Bonds17

About butyl N-[(3R,5S)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate

butyl N-[(3R,5S)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 67875176) has the molecular formula C36H54N4O5 and a molecular weight of 622.85 g/mol. Its IUPAC name is butyl N-[(3R,5S)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[(3R,5S)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
PubChem CID67875176
Molecular FormulaC36H54N4O5
Molecular Weight622.85 g/mol
Exact Mass622.41
IUPAC Namebutyl N-[(3R,5S)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCCCCOC(=O)NC(Cc1ccccc1)[C@H](O)C[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC(CNC)CC1)C(C)C
InChIInChI=1S/C36H54N4O5/c1-5-6-21-45-36(44)38-31(23-28-15-11-8-12-16-28)32(41)24-30(22-27-13-9-7-10-14-27)34(42)39-33(26(2)3)35(43)40-19-17-29(18-20-40)25-37-4/h7-16,26,29-33,37,41H,5-6,17-25H2,1-4H3,(H,38,44)(H,39,42)/t30-,31?,32+,33-/m0/s1
InChIKeyGZFPBYPCEIAJSU-KZRJWHRGSA-N
XLogP4.33
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.85
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl N-[(3R,5S)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] N-[(2S,3R)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-[4-(methylamino)piperidin-1-yl]-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate;hydrochloride
CID 67875131
tert-butyl N-[(2R,3S,5S)-6-[[(2S)-1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 67875108
tert-butyl N-[5-benzyl-3-hydroxy-6-[[3-methyl-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 67875141
tert-butyl N-[(2S,3R,5S)-5-benzyl-6-[[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 67875144
tert-butyl N-[5-benzyl-3-hydroxy-6-[[3-methyl-1-oxo-1-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 67875001
benzyl N-[1-[2-[[2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoyl]piperidin-4-yl]-N-ethylcarbamate
CID 67875055
tert-butyl N-[3-hydroxy-5-[(4-hydroxyphenyl)methyl]-6-[[3-methyl-1-[4-(methylamino)piperidin-1-yl]-1-oxopentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 67875228
butyl N-[(2S,3S,4S)-3,4-dihydroxy-1-phenyl-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]carbamate
CID 91309503
tert-butyl N-[(2S,3S,5R)-6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 70048025
benzyl N-[(2S)-1-[[(2S,3S,5R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-1-phenyloctan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 5480850
tert-butyl N-[(2R,3S,5S)-3-hydroxy-5-[[(2S)-1-(4-imidazol-1-ylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate
CID 57325078
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(2S)-1-(4-imidazol-1-ylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1,8-diphenyloct-7-en-2-yl]carbamate
CID 54182306

Frequently Asked Questions

What is the IUPAC name of butyl N-[(3R,5S)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?
The IUPAC name of butyl N-[(3R,5S)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate (CID 67875176) is butyl N-[(3R,5S)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate.
What is the SMILES notation for butyl N-[(3R,5S)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?
The canonical SMILES for butyl N-[(3R,5S)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate is CCCCOC(=O)NC(Cc1ccccc1)[C@H](O)C[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC(CNC)CC1)C(C)C.
What is the InChIKey of butyl N-[(3R,5S)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?
The InChIKey is GZFPBYPCEIAJSU-KZRJWHRGSA-N. The full InChI is InChI=1S/C36H54N4O5/c1-5-6-21-45-36(44)38-31(23-28-15-11-8-12-16-28)32(41)24-30(22-27-13-9-7-10-14-27)34(42)39-33(26(2)3)35(43)40-19-17-29(18-20-40)25-37-4/h7-16,26,29-33,37,41H,5-6,17-25H2,1-4H3,(H,38,44)(H,39,42)/t30-,31?,32+,33-/m0/s1.
What are the key properties of butyl N-[(3R,5S)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?
butyl N-[(3R,5S)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 622.85 g/mol, XLogP of 4.33, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(3R,5S)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 67875176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).