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

C49H53N7O7 — CID 155564196

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[[2-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-2-oxoethyl]amino]-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)NCC(=O)NCCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
InChIInChI=1S/C49H53N7O7/c1-32(54-48(62)41(50)27-34-21-23-36(57)24-22-34)47(61)52-30-45(59)55-42(28-33-13-4-2-5-14-33)49(63)53-29-44(58)51-25-10-3-11-26-56-31-40(38-18-8-9-20-43(38)56)46(60)39-19-12-16-35-15-6-7-17-37(35)39/h2,4-9,12-24,31-32,41-42,57H,3,10-11,25-30,50H2,1H3,(H,51,58)(H,52,61)(H,53,63)(H,54,62)(H,55,59)/t32-,41+,42+/m1/s1
InChIKeyXOXIGOYEWHFRCB-GORMCOKISA-N
MW852.01 g/mol
LogP4.05
Rot. Bonds21

About (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[[2-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-2-oxoethyl]amino]-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-[[2-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide (PubChem CID 155564196) has the molecular formula C49H53N7O7 and a molecular weight of 852.01 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[[2-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-2-oxoethyl]amino]-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-[[2-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
PubChem CID155564196
Molecular FormulaC49H53N7O7
Molecular Weight852.01 g/mol
Exact Mass851.40
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[[2-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-2-oxoethyl]amino]-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)NCC(=O)NCCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
InChIInChI=1S/C49H53N7O7/c1-32(54-48(62)41(50)27-34-21-23-36(57)24-22-34)47(61)52-30-45(59)55-42(28-33-13-4-2-5-14-33)49(63)53-29-44(58)51-25-10-3-11-26-56-31-40(38-18-8-9-20-43(38)56)46(60)39-19-12-16-35-15-6-7-17-37(35)39/h2,4-9,12-24,31-32,41-42,57H,3,10-11,25-30,50H2,1H3,(H,51,58)(H,52,61)(H,53,63)(H,54,62)(H,55,59)/t32-,41+,42+/m1/s1
InChIKeyXOXIGOYEWHFRCB-GORMCOKISA-N
XLogP4.05
TPSA213.75 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.01
LogP ≤ 54.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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-[[2-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[[2-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-2-oxoethyl]amino]-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-[[2-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide (CID 155564196) is (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[[2-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-2-oxoethyl]amino]-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-[[2-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-2-oxoethyl]amino]-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-[[2-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-2-oxoethyl]amino]-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)NCC(=O)NCCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[[2-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide?
The InChIKey is XOXIGOYEWHFRCB-GORMCOKISA-N. The full InChI is InChI=1S/C49H53N7O7/c1-32(54-48(62)41(50)27-34-21-23-36(57)24-22-34)47(61)52-30-45(59)55-42(28-33-13-4-2-5-14-33)49(63)53-29-44(58)51-25-10-3-11-26-56-31-40(38-18-8-9-20-43(38)56)46(60)39-19-12-16-35-15-6-7-17-37(35)39/h2,4-9,12-24,31-32,41-42,57H,3,10-11,25-30,50H2,1H3,(H,51,58)(H,52,61)(H,53,63)(H,54,62)(H,55,59)/t32-,41+,42+/m1/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[[2-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-2-oxoethyl]amino]-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-[[2-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide has a molecular weight of 852.01 g/mol, XLogP of 4.05, 21 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-1-[[2-[5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 155564196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).