(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid

C43H58N6O7 — CID 10101710

IUPAC(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)NC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C43H58N6O7/c1-27(2)22-33(46-41(53)36(49-43(56)44-29(5)6)25-31-18-12-8-13-19-31)38(50)47-35(24-30-16-10-7-11-17-30)40(52)45-34(23-28(3)4)39(51)48-37(42(54)55)26-32-20-14-9-15-21-32/h7-21,27-29,33-37H,22-26H2,1-6H3,(H,45,52)(H,46,53)(H,47,50)(H,48,51)(H,54,55)(H2,44,49,56)/t33-,34-,35+,36+,37+/m1/s1
InChIKeyYJFBNJDVXGRJHI-DWCHZDDLSA-N
MW770.97 g/mol
LogP3.91
Rot. Bonds21

About (2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 10101710) has the molecular formula C43H58N6O7 and a molecular weight of 770.97 g/mol. Its IUPAC name is (2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
PubChem CID10101710
Molecular FormulaC43H58N6O7
Molecular Weight770.97 g/mol
Exact Mass770.44
IUPAC Name(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)NC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C43H58N6O7/c1-27(2)22-33(46-41(53)36(49-43(56)44-29(5)6)25-31-18-12-8-13-19-31)38(50)47-35(24-30-16-10-7-11-17-30)40(52)45-34(23-28(3)4)39(51)48-37(42(54)55)26-32-20-14-9-15-21-32/h7-21,27-29,33-37H,22-26H2,1-6H3,(H,45,52)(H,46,53)(H,47,50)(H,48,51)(H,54,55)(H2,44,49,56)/t33-,34-,35+,36+,37+/m1/s1
InChIKeyYJFBNJDVXGRJHI-DWCHZDDLSA-N
XLogP3.91
TPSA194.83 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.97
LogP ≤ 53.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid (CID 10101710) is (2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid is CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)NC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is YJFBNJDVXGRJHI-DWCHZDDLSA-N. The full InChI is InChI=1S/C43H58N6O7/c1-27(2)22-33(46-41(53)36(49-43(56)44-29(5)6)25-31-18-12-8-13-19-31)38(50)47-35(24-30-16-10-7-11-17-30)40(52)45-34(23-28(3)4)39(51)48-37(42(54)55)26-32-20-14-9-15-21-32/h7-21,27-29,33-37H,22-26H2,1-6H3,(H,45,52)(H,46,53)(H,47,50)(H,48,51)(H,54,55)(H2,44,49,56)/t33-,34-,35+,36+,37+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 770.97 g/mol, XLogP of 3.91, 21 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-3-phenyl-2-(propan-2-ylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10101710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).