(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]carbamoyl-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanamide

C44H49N7O6 — CID 25033790

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]carbamoyl-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanamide
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C44H49N7O6/c1-29(52)47-36(27-33-28-46-35-23-15-14-22-34(33)35)41(54)48-44(57)51(4)39(26-32-20-12-7-13-21-32)43(56)50(3)38(25-31-18-10-6-11-19-31)42(55)49(2)37(40(45)53)24-30-16-8-5-9-17-30/h5-23,28,36-39,46H,24-27H2,1-4H3,(H2,45,53)(H,47,52)(H,48,54,57)/t36-,37-,38-,39-/m0/s1
InChIKeyZKSDBBNLSYHBPA-GTKRZRNESA-N
MW771.92 g/mol
LogP3.62
Rot. Bonds16

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]carbamoyl-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]carbamoyl-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanamide (PubChem CID 25033790) has the molecular formula C44H49N7O6 and a molecular weight of 771.92 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]carbamoyl-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]carbamoyl-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanamide
PubChem CID25033790
Molecular FormulaC44H49N7O6
Molecular Weight771.92 g/mol
Exact Mass771.37
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]carbamoyl-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanamide
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C44H49N7O6/c1-29(52)47-36(27-33-28-46-35-23-15-14-22-34(33)35)41(54)48-44(57)51(4)39(26-32-20-12-7-13-21-32)43(56)50(3)38(25-31-18-10-6-11-19-31)42(55)49(2)37(40(45)53)24-30-16-8-5-9-17-30/h5-23,28,36-39,46H,24-27H2,1-4H3,(H2,45,53)(H,47,52)(H,48,54,57)/t36-,37-,38-,39-/m0/s1
InChIKeyZKSDBBNLSYHBPA-GTKRZRNESA-N
XLogP3.62
TPSA178.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500771.92
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]carbamoyl-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanamide with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanamide
CID 15923665
2-acetamido-N-benzyl-3-(1H-indol-3-yl)-N-methylpropanamide
CID 10736544
(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 54500127
(2R)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N-methyl-3-phenylpropanamide
CID 38359873
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-methyl-N-phenylpropanamide
CID 94102423
2-acetamido-N-[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide
CID 23276981
(3R)-3-acetamido-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 170278600
2-acetamido-3-(1H-indol-3-yl)-N-phenylpropanamide
CID 46449928
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-propan-2-ylpropanamide
CID 40720853
(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 11083009
(2S)-N-benzyl-2-(dimethylcarbamoylamino)-3-(1H-indol-3-yl)propanamide
CID 110286534
2-acetamido-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide
CID 4224605

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]carbamoyl-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]carbamoyl-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanamide (CID 25033790) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]carbamoyl-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]carbamoyl-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]carbamoyl-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanamide is CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]carbamoyl-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanamide?
The InChIKey is ZKSDBBNLSYHBPA-GTKRZRNESA-N. The full InChI is InChI=1S/C44H49N7O6/c1-29(52)47-36(27-33-28-46-35-23-15-14-22-34(33)35)41(54)48-44(57)51(4)39(26-32-20-12-7-13-21-32)43(56)50(3)38(25-31-18-10-6-11-19-31)42(55)49(2)37(40(45)53)24-30-16-8-5-9-17-30/h5-23,28,36-39,46H,24-27H2,1-4H3,(H2,45,53)(H,47,52)(H,48,54,57)/t36-,37-,38-,39-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]carbamoyl-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanamide?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]carbamoyl-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanamide has a molecular weight of 771.92 g/mol, XLogP of 3.62, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]carbamoyl-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanamide is sourced from PubChem (CID 25033790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).