(2R)-N-[(2R)-6-amino-1-oxo-1-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

C44H58N8O5 — CID 53379631

IUPAC(2R)-N-[(2R)-6-amino-1-oxo-1-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1
InChIInChI=1S/C44H58N8O5/c1-30(2)26-37(49-42(55)38(28-32-16-8-4-9-17-32)48-40(53)35(46)27-31-14-6-3-7-15-31)41(54)47-36(20-12-13-23-45)43(56)51-24-21-34(22-25-51)52-29-39(50-44(52)57)33-18-10-5-11-19-33/h3-11,14-19,29-30,34-38H,12-13,20-28,45-46H2,1-2H3,(H,47,54)(H,48,53)(H,49,55)(H,50,57)/t35-,36-,37-,38-/m1/s1
InChIKeyACABXTMKTMNTRN-SIMZDOAPSA-N
MW779.00 g/mol
LogP3.45
Rot. Bonds19

About (2R)-N-[(2R)-6-amino-1-oxo-1-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

(2R)-N-[(2R)-6-amino-1-oxo-1-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 53379631) has the molecular formula C44H58N8O5 and a molecular weight of 779.00 g/mol. Its IUPAC name is (2R)-N-[(2R)-6-amino-1-oxo-1-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-6-amino-1-oxo-1-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
PubChem CID53379631
Molecular FormulaC44H58N8O5
Molecular Weight779.00 g/mol
Exact Mass778.45
IUPAC Name(2R)-N-[(2R)-6-amino-1-oxo-1-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1
InChIInChI=1S/C44H58N8O5/c1-30(2)26-37(49-42(55)38(28-32-16-8-4-9-17-32)48-40(53)35(46)27-31-14-6-3-7-15-31)41(54)47-36(20-12-13-23-45)43(56)51-24-21-34(22-25-51)52-29-39(50-44(52)57)33-18-10-5-11-19-33/h3-11,14-19,29-30,34-38H,12-13,20-28,45-46H2,1-2H3,(H,47,54)(H,48,53)(H,49,55)(H,50,57)/t35-,36-,37-,38-/m1/s1
InChIKeyACABXTMKTMNTRN-SIMZDOAPSA-N
XLogP3.45
TPSA197.44 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.00
LogP ≤ 53.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-N-[(2R)-6-amino-1-oxo-1-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide with MolForge

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Launch Full Analysis

Related Compounds

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(2R)-N-[(2R)-6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanamide
CID 132225744
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CID 44590750
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CID 11249504
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CID 44293189
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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-6-amino-1-oxo-1-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?
The IUPAC name of (2R)-N-[(2R)-6-amino-1-oxo-1-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 53379631) is (2R)-N-[(2R)-6-amino-1-oxo-1-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2R)-N-[(2R)-6-amino-1-oxo-1-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?
The canonical SMILES for (2R)-N-[(2R)-6-amino-1-oxo-1-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1.
What is the InChIKey of (2R)-N-[(2R)-6-amino-1-oxo-1-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?
The InChIKey is ACABXTMKTMNTRN-SIMZDOAPSA-N. The full InChI is InChI=1S/C44H58N8O5/c1-30(2)26-37(49-42(55)38(28-32-16-8-4-9-17-32)48-40(53)35(46)27-31-14-6-3-7-15-31)41(54)47-36(20-12-13-23-45)43(56)51-24-21-34(22-25-51)52-29-39(50-44(52)57)33-18-10-5-11-19-33/h3-11,14-19,29-30,34-38H,12-13,20-28,45-46H2,1-2H3,(H,47,54)(H,48,53)(H,49,55)(H,50,57)/t35-,36-,37-,38-/m1/s1.
What are the key properties of (2R)-N-[(2R)-6-amino-1-oxo-1-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?
(2R)-N-[(2R)-6-amino-1-oxo-1-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide has a molecular weight of 779.00 g/mol, XLogP of 3.45, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-6-amino-1-oxo-1-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 53379631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).