1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-(diaminomethylideneamino)butanoyl]-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]piperidine-4-carboxylic acid

C64H90N16O10 — CID 59297528

IUPAC1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-(diaminomethylideneamino)butanoyl]-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]piperidine-4-carboxylic acid
SMILESCC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCN=C(N)N)C(=O)NC1(C(=O)O)CCN(C(=O)[C@@H](CCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)Cc2ccccc2)CC1
InChIInChI=1S/C64H90N16O10/c1-39(2)33-49(77-57(85)51(37-43-21-13-7-14-22-43)75-53(81)45(65)35-41-17-9-5-10-18-41)55(83)73-47(25-29-71-62(67)68)59(87)79-64(61(89)90)27-31-80(32-28-64)60(88)48(26-30-72-63(69)70)74-56(84)50(34-40(3)4)78-58(86)52(38-44-23-15-8-16-24-44)76-54(82)46(66)36-42-19-11-6-12-20-42/h5-24,39-40,45-52H,25-38,65-66H2,1-4H3,(H,73,83)(H,74,84)(H,75,81)(H,76,82)(H,77,85)(H,78,86)(H,79,87)(H,89,90)(H4,67,68,71)(H4,69,70,72)/t45-,46-,47-,48-,49-,50-,51-,52-/m1/s1
InChIKeyFRLUSUXMOLTPJH-SVANPXIFSA-N
MW1243.53 g/mol
LogP-0.50
Rot. Bonds34

About 1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-(diaminomethylideneamino)butanoyl]-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]piperidine-4-carboxylic acid

1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-(diaminomethylideneamino)butanoyl]-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]piperidine-4-carboxylic acid (PubChem CID 59297528) has the molecular formula C64H90N16O10 and a molecular weight of 1243.53 g/mol. Its IUPAC name is 1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-(diaminomethylideneamino)butanoyl]-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-(diaminomethylideneamino)butanoyl]-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]piperidine-4-carboxylic acid
PubChem CID59297528
Molecular FormulaC64H90N16O10
Molecular Weight1243.53 g/mol
Exact Mass1242.70
IUPAC Name1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-(diaminomethylideneamino)butanoyl]-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]piperidine-4-carboxylic acid
SMILESCC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCN=C(N)N)C(=O)NC1(C(=O)O)CCN(C(=O)[C@@H](CCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)Cc2ccccc2)CC1
InChIInChI=1S/C64H90N16O10/c1-39(2)33-49(77-57(85)51(37-43-21-13-7-14-22-43)75-53(81)45(65)35-41-17-9-5-10-18-41)55(83)73-47(25-29-71-62(67)68)59(87)79-64(61(89)90)27-31-80(32-28-64)60(88)48(26-30-72-63(69)70)74-56(84)50(34-40(3)4)78-58(86)52(38-44-23-15-8-16-24-44)76-54(82)46(66)36-42-19-11-6-12-20-42/h5-24,39-40,45-52H,25-38,65-66H2,1-4H3,(H,73,83)(H,74,84)(H,75,81)(H,76,82)(H,77,85)(H,78,86)(H,79,87)(H,89,90)(H4,67,68,71)(H4,69,70,72)/t45-,46-,47-,48-,49-,50-,51-,52-/m1/s1
InChIKeyFRLUSUXMOLTPJH-SVANPXIFSA-N
XLogP-0.50
TPSA442.15 Ų
H-Bond Donors14
H-Bond Acceptors13
Rotatable Bonds34
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001243.53
LogP ≤ 5-0.50
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-(diaminomethylideneamino)butanoyl]-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]piperidine-4-carboxylic acid with MolForge

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Related Compounds

4-acetamido-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid
CID 175675774
(2S)-1-[1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 139426745
1-[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-4-(2,3-dihydroxypropylamino)piperidine-4-carboxylic acid
CID 139367100
(2R)-N-[(2R)-1-(4-acetyl-4-aminopiperidin-1-yl)-6-(methylamino)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 59336818
(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2R)-1-(4-carbamimidoyl-1,4-diazepan-1-yl)-6-(diaminomethylideneamino)-1-oxohexan-2-yl]-4-methylpentanamide
CID 167031629
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
(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2R)-1-(4-carbamimidoyl-1,4-diazepan-1-yl)-7-(diaminomethylideneamino)-1-oxoheptan-2-yl]-4-methylpentanamide
CID 130335726
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
(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 175797991
N-[1-(2-acetyl-1,1,3,3-tetradeuterio-2,7-diazaspiro[3.5]nonan-7-yl)-6-amino-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 175490058
N-[6-amino-1-[2-(2-amino-3-phenylpropanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 146586374
2-amino-7-[(2R)-7-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]heptanoyl]-7-azaspiro[3.5]nonane-2-carboxylic acid
CID 146637350

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-(diaminomethylideneamino)butanoyl]-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-(diaminomethylideneamino)butanoyl]-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]piperidine-4-carboxylic acid (CID 59297528) is 1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-(diaminomethylideneamino)butanoyl]-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-(diaminomethylideneamino)butanoyl]-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-(diaminomethylideneamino)butanoyl]-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]piperidine-4-carboxylic acid is CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCN=C(N)N)C(=O)NC1(C(=O)O)CCN(C(=O)[C@@H](CCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)Cc2ccccc2)CC1.
What is the InChIKey of 1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-(diaminomethylideneamino)butanoyl]-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]piperidine-4-carboxylic acid?
The InChIKey is FRLUSUXMOLTPJH-SVANPXIFSA-N. The full InChI is InChI=1S/C64H90N16O10/c1-39(2)33-49(77-57(85)51(37-43-21-13-7-14-22-43)75-53(81)45(65)35-41-17-9-5-10-18-41)55(83)73-47(25-29-71-62(67)68)59(87)79-64(61(89)90)27-31-80(32-28-64)60(88)48(26-30-72-63(69)70)74-56(84)50(34-40(3)4)78-58(86)52(38-44-23-15-8-16-24-44)76-54(82)46(66)36-42-19-11-6-12-20-42/h5-24,39-40,45-52H,25-38,65-66H2,1-4H3,(H,73,83)(H,74,84)(H,75,81)(H,76,82)(H,77,85)(H,78,86)(H,79,87)(H,89,90)(H4,67,68,71)(H4,69,70,72)/t45-,46-,47-,48-,49-,50-,51-,52-/m1/s1.
What are the key properties of 1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-(diaminomethylideneamino)butanoyl]-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]piperidine-4-carboxylic acid?
1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-(diaminomethylideneamino)butanoyl]-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]piperidine-4-carboxylic acid has a molecular weight of 1243.53 g/mol, XLogP of -0.50, 34 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-(diaminomethylideneamino)butanoyl]-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]piperidine-4-carboxylic acid is sourced from PubChem (CID 59297528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).