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

C46H56N6O7 — CID 10771672

IUPAC(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylcarbamoylamino)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)Nc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C46H56N6O7/c1-30(2)25-36(49-44(56)39(28-33-19-11-6-12-20-33)52-46(59)47-35-23-15-8-16-24-35)41(53)50-38(27-32-17-9-5-10-18-32)43(55)48-37(26-31(3)4)42(54)51-40(45(57)58)29-34-21-13-7-14-22-34/h5-24,30-31,36-40H,25-29H2,1-4H3,(H,48,55)(H,49,56)(H,50,53)(H,51,54)(H,57,58)(H2,47,52,59)/t36-,37-,38+,39+,40+/m1/s1
InChIKeyFKRJKTJPVBCALX-LVZHEHNUSA-N
MW804.99 g/mol
LogP5.02
Rot. Bonds21

About (2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylcarbamoylamino)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-(phenylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 10771672) has the molecular formula C46H56N6O7 and a molecular weight of 804.99 g/mol. Its IUPAC name is (2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylcarbamoylamino)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-(phenylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
PubChem CID10771672
Molecular FormulaC46H56N6O7
Molecular Weight804.99 g/mol
Exact Mass804.42
IUPAC Name(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylcarbamoylamino)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)Nc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C46H56N6O7/c1-30(2)25-36(49-44(56)39(28-33-19-11-6-12-20-33)52-46(59)47-35-23-15-8-16-24-35)41(53)50-38(27-32-17-9-5-10-18-32)43(55)48-37(26-31(3)4)42(54)51-40(45(57)58)29-34-21-13-7-14-22-34/h5-24,30-31,36-40H,25-29H2,1-4H3,(H,48,55)(H,49,56)(H,50,53)(H,51,54)(H,57,58)(H2,47,52,59)/t36-,37-,38+,39+,40+/m1/s1
InChIKeyFKRJKTJPVBCALX-LVZHEHNUSA-N
XLogP5.02
TPSA194.83 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.99
LogP ≤ 55.02
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-(phenylcarbamoylamino)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-(phenylcarbamoylamino)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-(phenylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid (CID 10771672) is (2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylcarbamoylamino)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-(phenylcarbamoylamino)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-(phenylcarbamoylamino)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)Nc1ccccc1)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-(phenylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is FKRJKTJPVBCALX-LVZHEHNUSA-N. The full InChI is InChI=1S/C46H56N6O7/c1-30(2)25-36(49-44(56)39(28-33-19-11-6-12-20-33)52-46(59)47-35-23-15-8-16-24-35)41(53)50-38(27-32-17-9-5-10-18-32)43(55)48-37(26-31(3)4)42(54)51-40(45(57)58)29-34-21-13-7-14-22-34/h5-24,30-31,36-40H,25-29H2,1-4H3,(H,48,55)(H,49,56)(H,50,53)(H,51,54)(H,57,58)(H2,47,52,59)/t36-,37-,38+,39+,40+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylcarbamoylamino)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-(phenylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 804.99 g/mol, XLogP of 5.02, 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-(phenylcarbamoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10771672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).