(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide

C47H50N6O6 — CID 155525780

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
SMILESC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
InChIInChI=1S/C47H50N6O6/c1-31(51-46(58)40(48)27-33-21-23-35(54)24-22-33)45(57)50-29-43(55)52-41(28-32-13-4-2-5-14-32)47(59)49-25-10-3-11-26-53-30-39(37-18-8-9-20-42(37)53)44(56)38-19-12-16-34-15-6-7-17-36(34)38/h2,4-9,12-24,30-31,40-41,54H,3,10-11,25-29,48H2,1H3,(H,49,59)(H,50,57)(H,51,58)(H,52,55)/t31-,40+,41+/m1/s1
InChIKeyITROUYFUYPSKRI-DETMRDJISA-N
MW794.95 g/mol
LogP4.94
Rot. Bonds19

About (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide

(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide (PubChem CID 155525780) has the molecular formula C47H50N6O6 and a molecular weight of 794.95 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
PubChem CID155525780
Molecular FormulaC47H50N6O6
Molecular Weight794.95 g/mol
Exact Mass794.38
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
SMILESC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
InChIInChI=1S/C47H50N6O6/c1-31(51-46(58)40(48)27-33-21-23-35(54)24-22-33)45(57)50-29-43(55)52-41(28-32-13-4-2-5-14-32)47(59)49-25-10-3-11-26-53-30-39(37-18-8-9-20-42(37)53)44(56)38-19-12-16-34-15-6-7-17-36(34)38/h2,4-9,12-24,30-31,40-41,54H,3,10-11,25-29,48H2,1H3,(H,49,59)(H,50,57)(H,51,58)(H,52,55)/t31-,40+,41+/m1/s1
InChIKeyITROUYFUYPSKRI-DETMRDJISA-N
XLogP4.94
TPSA184.65 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.95
LogP ≤ 54.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide (CID 155525780) is (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide is C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide?
The InChIKey is ITROUYFUYPSKRI-DETMRDJISA-N. The full InChI is InChI=1S/C47H50N6O6/c1-31(51-46(58)40(48)27-33-21-23-35(54)24-22-33)45(57)50-29-43(55)52-41(28-32-13-4-2-5-14-32)47(59)49-25-10-3-11-26-53-30-39(37-18-8-9-20-42(37)53)44(56)38-19-12-16-34-15-6-7-17-36(34)38/h2,4-9,12-24,30-31,40-41,54H,3,10-11,25-29,48H2,1H3,(H,49,59)(H,50,57)(H,51,58)(H,52,55)/t31-,40+,41+/m1/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide?
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide has a molecular weight of 794.95 g/mol, XLogP of 4.94, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 155525780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).