(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(3-methylphenyl)carbamoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid

C47H58N6O7 — CID 10463134

IUPAC(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(3-methylphenyl)carbamoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
SMILESCc1cccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C47H58N6O7/c1-30(2)24-37(50-45(57)40(28-34-19-11-7-12-20-34)53-47(60)48-36-23-15-16-32(5)26-36)42(54)51-39(27-33-17-9-6-10-18-33)44(56)49-38(25-31(3)4)43(55)52-41(46(58)59)29-35-21-13-8-14-22-35/h6-23,26,30-31,37-41H,24-25,27-29H2,1-5H3,(H,49,56)(H,50,57)(H,51,54)(H,52,55)(H,58,59)(H2,48,53,60)/t37-,38-,39+,40+,41+/m1/s1
InChIKeyPFLXIZFZAKCLBS-HJRBIJKLSA-N
MW819.02 g/mol
LogP5.33
Rot. Bonds21

About (2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(3-methylphenyl)carbamoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(3-methylphenyl)carbamoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 10463134) has the molecular formula C47H58N6O7 and a molecular weight of 819.02 g/mol. Its IUPAC name is (2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(3-methylphenyl)carbamoylamino]-3-phenylpropanoyl]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)-2-[(3-methylphenyl)carbamoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
PubChem CID10463134
Molecular FormulaC47H58N6O7
Molecular Weight819.02 g/mol
Exact Mass818.44
IUPAC Name(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(3-methylphenyl)carbamoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
SMILESCc1cccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C47H58N6O7/c1-30(2)24-37(50-45(57)40(28-34-19-11-7-12-20-34)53-47(60)48-36-23-15-16-32(5)26-36)42(54)51-39(27-33-17-9-6-10-18-33)44(56)49-38(25-31(3)4)43(55)52-41(46(58)59)29-35-21-13-8-14-22-35/h6-23,26,30-31,37-41H,24-25,27-29H2,1-5H3,(H,49,56)(H,50,57)(H,51,54)(H,52,55)(H,58,59)(H2,48,53,60)/t37-,38-,39+,40+,41+/m1/s1
InChIKeyPFLXIZFZAKCLBS-HJRBIJKLSA-N
XLogP5.33
TPSA194.83 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.02
LogP ≤ 55.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(3-methylphenyl)carbamoylamino]-3-phenylpropanoyl]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)-2-[(3-methylphenyl)carbamoylamino]-3-phenylpropanoyl]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)-2-[(3-methylphenyl)carbamoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid (CID 10463134) is (2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(3-methylphenyl)carbamoylamino]-3-phenylpropanoyl]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)-2-[(3-methylphenyl)carbamoylamino]-3-phenylpropanoyl]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)-2-[(3-methylphenyl)carbamoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid is Cc1cccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(3-methylphenyl)carbamoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is PFLXIZFZAKCLBS-HJRBIJKLSA-N. The full InChI is InChI=1S/C47H58N6O7/c1-30(2)24-37(50-45(57)40(28-34-19-11-7-12-20-34)53-47(60)48-36-23-15-16-32(5)26-36)42(54)51-39(27-33-17-9-6-10-18-33)44(56)49-38(25-31(3)4)43(55)52-41(46(58)59)29-35-21-13-8-14-22-35/h6-23,26,30-31,37-41H,24-25,27-29H2,1-5H3,(H,49,56)(H,50,57)(H,51,54)(H,52,55)(H,58,59)(H2,48,53,60)/t37-,38-,39+,40+,41+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(3-methylphenyl)carbamoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(3-methylphenyl)carbamoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 819.02 g/mol, XLogP of 5.33, 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)-2-[(3-methylphenyl)carbamoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10463134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).