benzyl (2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2S)-2-[(2R)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]oxy-3-phenylpropanoyl]oxypentanoyl]amino]pentanoate

C45H59N3O10 — CID 10700542

IUPACbenzyl (2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2S)-2-[(2R)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]oxy-3-phenylpropanoyl]oxypentanoyl]amino]pentanoate
SMILESCC[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)O[C@@H](Cc1ccccc1)C(=O)O[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C45H59N3O10/c1-8-35(46-41(50)39(31(6)7)48-45(54)56-28-34-22-16-11-17-23-34)43(52)58-38(26-32-18-12-9-13-19-32)44(53)57-37(25-30(4)5)40(49)47-36(24-29(2)3)42(51)55-27-33-20-14-10-15-21-33/h9-23,29-31,35-39H,8,24-28H2,1-7H3,(H,46,50)(H,47,49)(H,48,54)/t35-,36-,37+,38+,39+/m1/s1
InChIKeyAAICZHLHLGXQKT-QRBPUMSVSA-N
MW801.98 g/mol
LogP6.22
Rot. Bonds22

About benzyl (2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2S)-2-[(2R)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]oxy-3-phenylpropanoyl]oxypentanoyl]amino]pentanoate

benzyl (2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2S)-2-[(2R)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]oxy-3-phenylpropanoyl]oxypentanoyl]amino]pentanoate (PubChem CID 10700542) has the molecular formula C45H59N3O10 and a molecular weight of 801.98 g/mol. Its IUPAC name is benzyl (2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2S)-2-[(2R)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]oxy-3-phenylpropanoyl]oxypentanoyl]amino]pentanoate.

Molecular Properties

Compound Namebenzyl (2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2S)-2-[(2R)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]oxy-3-phenylpropanoyl]oxypentanoyl]amino]pentanoate
PubChem CID10700542
Molecular FormulaC45H59N3O10
Molecular Weight801.98 g/mol
Exact Mass801.42
IUPAC Namebenzyl (2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2S)-2-[(2R)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]oxy-3-phenylpropanoyl]oxypentanoyl]amino]pentanoate
SMILESCC[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)O[C@@H](Cc1ccccc1)C(=O)O[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C45H59N3O10/c1-8-35(46-41(50)39(31(6)7)48-45(54)56-28-34-22-16-11-17-23-34)43(52)58-38(26-32-18-12-9-13-19-32)44(53)57-37(25-30(4)5)40(49)47-36(24-29(2)3)42(51)55-27-33-20-14-10-15-21-33/h9-23,29-31,35-39H,8,24-28H2,1-7H3,(H,46,50)(H,47,49)(H,48,54)/t35-,36-,37+,38+,39+/m1/s1
InChIKeyAAICZHLHLGXQKT-QRBPUMSVSA-N
XLogP6.22
TPSA175.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.98
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl (2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2S)-2-[(2R)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]oxy-3-phenylpropanoyl]oxypentanoyl]amino]pentanoate with MolForge

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Related Compounds

benzyl (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92643304
2-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxy-3-phenylpropanoic acid
CID 53360606
benzyl (2S)-2-[[(2R,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate
CID 124524953
benzyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoate
CID 10981319
benzyl 4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 21327044
(2R)-4-methyl-2-[[3-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-2-oxopentanoyl]amino]pentanoic acid
CID 11801291
methyl 2-[[3-hydroxy-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoate
CID 561751
benzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71348774
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl) 4-methyl-2-(methylamino)pentanoate
CID 85383301
methyl (2S,3S)-3-methyl-2-[[(2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-oxohexanoyl]amino]butanoyl]amino]pentanoate
CID 100919556
benzyl (2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoate
CID 92643262

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2S)-2-[(2R)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]oxy-3-phenylpropanoyl]oxypentanoyl]amino]pentanoate?
The IUPAC name of benzyl (2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2S)-2-[(2R)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]oxy-3-phenylpropanoyl]oxypentanoyl]amino]pentanoate (CID 10700542) is benzyl (2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2S)-2-[(2R)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]oxy-3-phenylpropanoyl]oxypentanoyl]amino]pentanoate.
What is the SMILES notation for benzyl (2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2S)-2-[(2R)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]oxy-3-phenylpropanoyl]oxypentanoyl]amino]pentanoate?
The canonical SMILES for benzyl (2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2S)-2-[(2R)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]oxy-3-phenylpropanoyl]oxypentanoyl]amino]pentanoate is CC[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)O[C@@H](Cc1ccccc1)C(=O)O[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2S)-2-[(2R)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]oxy-3-phenylpropanoyl]oxypentanoyl]amino]pentanoate?
The InChIKey is AAICZHLHLGXQKT-QRBPUMSVSA-N. The full InChI is InChI=1S/C45H59N3O10/c1-8-35(46-41(50)39(31(6)7)48-45(54)56-28-34-22-16-11-17-23-34)43(52)58-38(26-32-18-12-9-13-19-32)44(53)57-37(25-30(4)5)40(49)47-36(24-29(2)3)42(51)55-27-33-20-14-10-15-21-33/h9-23,29-31,35-39H,8,24-28H2,1-7H3,(H,46,50)(H,47,49)(H,48,54)/t35-,36-,37+,38+,39+/m1/s1.
What are the key properties of benzyl (2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2S)-2-[(2R)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]oxy-3-phenylpropanoyl]oxypentanoyl]amino]pentanoate?
benzyl (2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2S)-2-[(2R)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]oxy-3-phenylpropanoyl]oxypentanoyl]amino]pentanoate has a molecular weight of 801.98 g/mol, XLogP of 6.22, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2S)-2-[(2R)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]oxy-3-phenylpropanoyl]oxypentanoyl]amino]pentanoate is sourced from PubChem (CID 10700542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).