4-amino-N-[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-(2-naphthalen-1-ylethylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide

C44H46ClN7O5 — CID 122661601

IUPAC4-amino-N-[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-(2-naphthalen-1-ylethylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide
SMILESNCCCC(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccncc1)C(=O)NCCc1cccc2ccccc12
InChIInChI=1S/C44H46ClN7O5/c45-33-12-10-28(11-13-33)23-39(52-44(57)40(50-41(54)9-4-19-46)25-32-27-49-37-15-14-34(53)26-36(32)37)43(56)51-38(24-29-16-20-47-21-17-29)42(55)48-22-18-31-7-3-6-30-5-1-2-8-35(30)31/h1-3,5-8,10-17,20-21,26-27,38-40,49,53H,4,9,18-19,22-25,46H2,(H,48,55)(H,50,54)(H,51,56)(H,52,57)/t38-,39-,40-/m0/s1
InChIKeyFFAKRODUJBWINU-MXVPUGLGSA-N
MW788.35 g/mol
LogP4.66
Rot. Bonds18

About 4-amino-N-[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-(2-naphthalen-1-ylethylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide

4-amino-N-[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-(2-naphthalen-1-ylethylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide (PubChem CID 122661601) has the molecular formula C44H46ClN7O5 and a molecular weight of 788.35 g/mol. Its IUPAC name is 4-amino-N-[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-(2-naphthalen-1-ylethylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound Name4-amino-N-[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-(2-naphthalen-1-ylethylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide
PubChem CID122661601
Molecular FormulaC44H46ClN7O5
Molecular Weight788.35 g/mol
Exact Mass787.32
IUPAC Name4-amino-N-[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-(2-naphthalen-1-ylethylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide
SMILESNCCCC(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccncc1)C(=O)NCCc1cccc2ccccc12
InChIInChI=1S/C44H46ClN7O5/c45-33-12-10-28(11-13-33)23-39(52-44(57)40(50-41(54)9-4-19-46)25-32-27-49-37-15-14-34(53)26-36(32)37)43(56)51-38(24-29-16-20-47-21-17-29)42(55)48-22-18-31-7-3-6-30-5-1-2-8-35(30)31/h1-3,5-8,10-17,20-21,26-27,38-40,49,53H,4,9,18-19,22-25,46H2,(H,48,55)(H,50,54)(H,51,56)(H,52,57)/t38-,39-,40-/m0/s1
InChIKeyFFAKRODUJBWINU-MXVPUGLGSA-N
XLogP4.66
TPSA191.33 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.35
LogP ≤ 54.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 4-amino-N-[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-(2-naphthalen-1-ylethylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-(2-naphthalen-1-ylethylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide?
The IUPAC name of 4-amino-N-[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-(2-naphthalen-1-ylethylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide (CID 122661601) is 4-amino-N-[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-(2-naphthalen-1-ylethylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for 4-amino-N-[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-(2-naphthalen-1-ylethylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for 4-amino-N-[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-(2-naphthalen-1-ylethylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide is NCCCC(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccncc1)C(=O)NCCc1cccc2ccccc12.
What is the InChIKey of 4-amino-N-[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-(2-naphthalen-1-ylethylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide?
The InChIKey is FFAKRODUJBWINU-MXVPUGLGSA-N. The full InChI is InChI=1S/C44H46ClN7O5/c45-33-12-10-28(11-13-33)23-39(52-44(57)40(50-41(54)9-4-19-46)25-32-27-49-37-15-14-34(53)26-36(32)37)43(56)51-38(24-29-16-20-47-21-17-29)42(55)48-22-18-31-7-3-6-30-5-1-2-8-35(30)31/h1-3,5-8,10-17,20-21,26-27,38-40,49,53H,4,9,18-19,22-25,46H2,(H,48,55)(H,50,54)(H,51,56)(H,52,57)/t38-,39-,40-/m0/s1.
What are the key properties of 4-amino-N-[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-(2-naphthalen-1-ylethylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide?
4-amino-N-[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-(2-naphthalen-1-ylethylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide has a molecular weight of 788.35 g/mol, XLogP of 4.66, 18 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-[[(2S)-1-(2-naphthalen-1-ylethylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 122661601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).