(2S,5S)-5-[[(2S)-2-[acetyl(methyl)amino]-4-methylpentanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-oxo-6-phenyl-2-propan-2-ylhexanamide

C35H56N4O5 — CID 159569187

IUPAC(2S,5S)-5-[[(2S)-2-[acetyl(methyl)amino]-4-methylpentanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-oxo-6-phenyl-2-propan-2-ylhexanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N(C)C(C)=O)C(C)C)C(=O)N1CCCCC1
InChIInChI=1S/C35H56N4O5/c1-9-25(6)32(35(44)39-18-14-11-15-19-39)37-33(42)28(24(4)5)22-31(41)29(21-27-16-12-10-13-17-27)36-34(43)30(20-23(2)3)38(8)26(7)40/h10,12-13,16-17,23-25,28-30,32H,9,11,14-15,18-22H2,1-8H3,(H,36,43)(H,37,42)/t25-,28-,29-,30-,32-/m0/s1
InChIKeyUUKZHFCECFUWTJ-HNXJGGLFSA-N
MW612.86 g/mol
LogP4.38
Rot. Bonds16

About (2S,5S)-5-[[(2S)-2-[acetyl(methyl)amino]-4-methylpentanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-oxo-6-phenyl-2-propan-2-ylhexanamide

(2S,5S)-5-[[(2S)-2-[acetyl(methyl)amino]-4-methylpentanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-oxo-6-phenyl-2-propan-2-ylhexanamide (PubChem CID 159569187) has the molecular formula C35H56N4O5 and a molecular weight of 612.86 g/mol. Its IUPAC name is (2S,5S)-5-[[(2S)-2-[acetyl(methyl)amino]-4-methylpentanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-oxo-6-phenyl-2-propan-2-ylhexanamide.

Molecular Properties

Compound Name(2S,5S)-5-[[(2S)-2-[acetyl(methyl)amino]-4-methylpentanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-oxo-6-phenyl-2-propan-2-ylhexanamide
PubChem CID159569187
Molecular FormulaC35H56N4O5
Molecular Weight612.86 g/mol
Exact Mass612.43
IUPAC Name(2S,5S)-5-[[(2S)-2-[acetyl(methyl)amino]-4-methylpentanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-oxo-6-phenyl-2-propan-2-ylhexanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N(C)C(C)=O)C(C)C)C(=O)N1CCCCC1
InChIInChI=1S/C35H56N4O5/c1-9-25(6)32(35(44)39-18-14-11-15-19-39)37-33(42)28(24(4)5)22-31(41)29(21-27-16-12-10-13-17-27)36-34(43)30(20-23(2)3)38(8)26(7)40/h10,12-13,16-17,23-25,28-30,32H,9,11,14-15,18-22H2,1-8H3,(H,36,43)(H,37,42)/t25-,28-,29-,30-,32-/m0/s1
InChIKeyUUKZHFCECFUWTJ-HNXJGGLFSA-N
XLogP4.38
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.86
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,5S)-5-[[(2S)-2-[acetyl(methyl)amino]-4-methylpentanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-oxo-6-phenyl-2-propan-2-ylhexanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[2-[acetyl(methyl)amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide
CID 122466781
(2S)-2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-4-methyl-N-[(2S)-1-[[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-1-oxopropan-2-yl]pentanamide
CID 122466776
(2S)-2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-3-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]butanamide
CID 140733709
2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-3-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]butanamide
CID 162277558
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-N-[[(2S,3S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-2-carboxamide
CID 122467941
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,5S,6S)-5-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]acetyl]-methylamino]-6-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxooctanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoic acid
CID 163825097
4-methyl-2-[methyl(3-methylbutyl)amino]-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide
CID 54398129
(2S)-2-[acetyl(methyl)amino]-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3-phenylpropanamide;azane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);bis(2-methylpropane);propan-2-ol
CID 162051730
(2S)-2-[acetyl(methyl)amino]-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3-phenylpropanamide;azane;ethane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);bis(2-methylpropane);propan-2-ol
CID 161360325
2-[cyclohexylmethyl(methyl)amino]-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide
CID 54176752
N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]amino]pentan-2-yl]azepane-1-carboxamide
CID 70059494
(3S)-4-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-4-methyl-2-[methyl-[(2S)-1-[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(3S)-1-octanoylpiperidine-3-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoic acid
CID 52934975

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[[(2S)-2-[acetyl(methyl)amino]-4-methylpentanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-oxo-6-phenyl-2-propan-2-ylhexanamide?
The IUPAC name of (2S,5S)-5-[[(2S)-2-[acetyl(methyl)amino]-4-methylpentanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-oxo-6-phenyl-2-propan-2-ylhexanamide (CID 159569187) is (2S,5S)-5-[[(2S)-2-[acetyl(methyl)amino]-4-methylpentanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-oxo-6-phenyl-2-propan-2-ylhexanamide.
What is the SMILES notation for (2S,5S)-5-[[(2S)-2-[acetyl(methyl)amino]-4-methylpentanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-oxo-6-phenyl-2-propan-2-ylhexanamide?
The canonical SMILES for (2S,5S)-5-[[(2S)-2-[acetyl(methyl)amino]-4-methylpentanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-oxo-6-phenyl-2-propan-2-ylhexanamide is CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N(C)C(C)=O)C(C)C)C(=O)N1CCCCC1.
What is the InChIKey of (2S,5S)-5-[[(2S)-2-[acetyl(methyl)amino]-4-methylpentanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-oxo-6-phenyl-2-propan-2-ylhexanamide?
The InChIKey is UUKZHFCECFUWTJ-HNXJGGLFSA-N. The full InChI is InChI=1S/C35H56N4O5/c1-9-25(6)32(35(44)39-18-14-11-15-19-39)37-33(42)28(24(4)5)22-31(41)29(21-27-16-12-10-13-17-27)36-34(43)30(20-23(2)3)38(8)26(7)40/h10,12-13,16-17,23-25,28-30,32H,9,11,14-15,18-22H2,1-8H3,(H,36,43)(H,37,42)/t25-,28-,29-,30-,32-/m0/s1.
What are the key properties of (2S,5S)-5-[[(2S)-2-[acetyl(methyl)amino]-4-methylpentanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-oxo-6-phenyl-2-propan-2-ylhexanamide?
(2S,5S)-5-[[(2S)-2-[acetyl(methyl)amino]-4-methylpentanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-oxo-6-phenyl-2-propan-2-ylhexanamide has a molecular weight of 612.86 g/mol, XLogP of 4.38, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[[(2S)-2-[acetyl(methyl)amino]-4-methylpentanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-oxo-6-phenyl-2-propan-2-ylhexanamide is sourced from PubChem (CID 159569187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).