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

C41H61N5O8 — CID 159765907

IUPAC4-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
SMILESCC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCNC(CO)CO)C(=O)N1CCC(N)(C(=O)O)CC1
InChIInChI=1S/C41H61N5O8/c1-28(2)21-35(45-38(51)32(22-29-11-5-3-6-12-29)25-36(49)34(42)23-30-13-7-4-8-14-30)37(50)24-31(15-9-10-18-44-33(26-47)27-48)39(52)46-19-16-41(43,17-20-46)40(53)54/h3-8,11-14,28,31-35,44,47-48H,9-10,15-27,42-43H2,1-2H3,(H,45,51)(H,53,54)/t31-,32-,34+,35+/m0/s1
InChIKeyNFMMWRVNPPVYCX-KEHIZUOFSA-N
MW751.97 g/mol
LogP2.00
Rot. Bonds24

About 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

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 (PubChem CID 159765907) has the molecular formula C41H61N5O8 and a molecular weight of 751.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID159765907
Molecular FormulaC41H61N5O8
Molecular Weight751.97 g/mol
Exact Mass751.45
IUPAC Name4-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
SMILESCC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCNC(CO)CO)C(=O)N1CCC(N)(C(=O)O)CC1
InChIInChI=1S/C41H61N5O8/c1-28(2)21-35(45-38(51)32(22-29-11-5-3-6-12-29)25-36(49)34(42)23-30-13-7-4-8-14-30)37(50)24-31(15-9-10-18-44-33(26-47)27-48)39(52)46-19-16-41(43,17-20-46)40(53)54/h3-8,11-14,28,31-35,44,47-48H,9-10,15-27,42-43H2,1-2H3,(H,45,51)(H,53,54)/t31-,32-,34+,35+/m0/s1
InChIKeyNFMMWRVNPPVYCX-KEHIZUOFSA-N
XLogP2.00
TPSA225.38 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.97
LogP ≤ 52.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

4-amino-1-[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-(1,3-dihydroxypropan-2-ylamino)hexanoyl]piperidine-4-carboxylic acid
CID 139367147
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-2-benzyl-N-[(4R,7S)-7-(1,4-diazepane-1-carbonyl)-2-methyl-5-oxo-10-(propan-2-ylamino)decan-4-yl]-4-oxo-6-phenylhexanamide
CID 58265354
(2S,5R)-5-amino-2-benzyl-N-[(4R,7S)-2-methyl-7-(1,4-oxazepane-4-carbonyl)-5-oxo-10-(propan-2-ylamino)decan-4-yl]-4-oxo-6-phenylhexanamide
CID 58265273
(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
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-7-[4-(cyclopropylcarbamoylamino)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
CID 158188350
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
4-amino-1-[6-[(2-amino-2-oxoethyl)amino]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid
CID 175344052
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
(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)-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCNC(CO)CO)C(=O)N1CCC(N)(C(=O)O)CC1.
What is the InChIKey of 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?
The InChIKey is NFMMWRVNPPVYCX-KEHIZUOFSA-N. The full InChI is InChI=1S/C41H61N5O8/c1-28(2)21-35(45-38(51)32(22-29-11-5-3-6-12-29)25-36(49)34(42)23-30-13-7-4-8-14-30)37(50)24-31(15-9-10-18-44-33(26-47)27-48)39(52)46-19-16-41(43,17-20-46)40(53)54/h3-8,11-14,28,31-35,44,47-48H,9-10,15-27,42-43H2,1-2H3,(H,45,51)(H,53,54)/t31-,32-,34+,35+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 751.97 g/mol, XLogP of 2.00, 24 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159765907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).