1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]-4-[3-(2-ethoxyethoxy)propyl]piperidine-4-carboxylic acid

C45H68N4O8 — CID 161257303

IUPAC1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]-4-[3-(2-ethoxyethoxy)propyl]piperidine-4-carboxylic acid
SMILESCCOCCOCCCC1(C(=O)O)CCN(C(=O)[C@@H](CCCCN)CC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)[C@H](N)Cc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C45H68N4O8/c1-4-56-26-27-57-25-13-19-45(44(54)55)20-23-49(24-21-45)43(53)36(18-11-12-22-46)31-41(51)39(28-33(2)3)48-42(52)37(29-34-14-7-5-8-15-34)32-40(50)38(47)30-35-16-9-6-10-17-35/h5-10,14-17,33,36-39H,4,11-13,18-32,46-47H2,1-3H3,(H,48,52)(H,54,55)/t36-,37-,38+,39+/m0/s1
InChIKeyVCCAMFACJOLYCP-IZSXRKQISA-N
MW793.06 g/mol
LogP5.14
Rot. Bonds28

About 1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]-4-[3-(2-ethoxyethoxy)propyl]piperidine-4-carboxylic acid

1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]-4-[3-(2-ethoxyethoxy)propyl]piperidine-4-carboxylic acid (PubChem CID 161257303) has the molecular formula C45H68N4O8 and a molecular weight of 793.06 g/mol. Its IUPAC name is 1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]-4-[3-(2-ethoxyethoxy)propyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]-4-[3-(2-ethoxyethoxy)propyl]piperidine-4-carboxylic acid
PubChem CID161257303
Molecular FormulaC45H68N4O8
Molecular Weight793.06 g/mol
Exact Mass792.50
IUPAC Name1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]-4-[3-(2-ethoxyethoxy)propyl]piperidine-4-carboxylic acid
SMILESCCOCCOCCCC1(C(=O)O)CCN(C(=O)[C@@H](CCCCN)CC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)[C@H](N)Cc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C45H68N4O8/c1-4-56-26-27-57-25-13-19-45(44(54)55)20-23-49(24-21-45)43(53)36(18-11-12-22-46)31-41(51)39(28-33(2)3)48-42(52)37(29-34-14-7-5-8-15-34)32-40(50)38(47)30-35-16-9-6-10-17-35/h5-10,14-17,33,36-39H,4,11-13,18-32,46-47H2,1-3H3,(H,48,52)(H,54,55)/t36-,37-,38+,39+/m0/s1
InChIKeyVCCAMFACJOLYCP-IZSXRKQISA-N
XLogP5.14
TPSA191.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.06
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]-4-[3-(2-ethoxyethoxy)propyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[2-(cyclopropanecarbonyl)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
CID 158255147
(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(cyclopropylcarbamoylamino)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
CID 158188350
7-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]-N-methyl-2,7-diazaspiro[4.4]nonane-2-carboxamide
CID 158408412
(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
CID 58265311
4-amino-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-6,6-dimethyl-4-oxoheptanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]piperidine-4-carboxylic acid
CID 58413662
(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-pyridin-2-ylpiperazine-1-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
CID 58265278
(2S,5R)-N-[(2R)-1-[[(2R)-1-(7-acetyl-2,7-diazaspiro[4.4]nonan-2-yl)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-amino-2-benzyl-4-oxo-6-phenylhexanamide
CID 161191573
(2S,5R)-N-[(2R)-1-[[(2R)-1-(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-amino-2-benzyl-4-oxo-6-phenylhexanamide
CID 161191572
4-amino-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-[4-(1,3-dihydroxypropan-2-ylamino)butyl]-7-methyl-4-oxooctanoyl]piperidine-4-carboxylic acid
CID 159765907
(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-pyrazin-2-ylpiperazine-1-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
CID 58265269
(2S,5R)-5-amino-N-[(4R,7S)-9-amino-7-(4-carbamimidoyl-1,4-diazepane-1-carbonyl)-2-methyl-5-oxononan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
CID 58265314
methyl N-[(5S,8R)-8-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-10-methyl-5-[4-(methylcarbamoylamino)piperidine-1-carbonyl]-7-oxoundecyl]carbamate
CID 159488830

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]-4-[3-(2-ethoxyethoxy)propyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]-4-[3-(2-ethoxyethoxy)propyl]piperidine-4-carboxylic acid (CID 161257303) is 1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]-4-[3-(2-ethoxyethoxy)propyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]-4-[3-(2-ethoxyethoxy)propyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]-4-[3-(2-ethoxyethoxy)propyl]piperidine-4-carboxylic acid is CCOCCOCCCC1(C(=O)O)CCN(C(=O)[C@@H](CCCCN)CC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)[C@H](N)Cc2ccccc2)Cc2ccccc2)CC1.
What is the InChIKey of 1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]-4-[3-(2-ethoxyethoxy)propyl]piperidine-4-carboxylic acid?
The InChIKey is VCCAMFACJOLYCP-IZSXRKQISA-N. The full InChI is InChI=1S/C45H68N4O8/c1-4-56-26-27-57-25-13-19-45(44(54)55)20-23-49(24-21-45)43(53)36(18-11-12-22-46)31-41(51)39(28-33(2)3)48-42(52)37(29-34-14-7-5-8-15-34)32-40(50)38(47)30-35-16-9-6-10-17-35/h5-10,14-17,33,36-39H,4,11-13,18-32,46-47H2,1-3H3,(H,48,52)(H,54,55)/t36-,37-,38+,39+/m0/s1.
What are the key properties of 1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]-4-[3-(2-ethoxyethoxy)propyl]piperidine-4-carboxylic acid?
1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]-4-[3-(2-ethoxyethoxy)propyl]piperidine-4-carboxylic acid has a molecular weight of 793.06 g/mol, XLogP of 5.14, 28 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]-4-[3-(2-ethoxyethoxy)propyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 161257303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).