(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanamide

C52H56N6O7 — CID 25034055

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanamide
SMILESCN(C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](N)Cc1cc(O)cc(O)c1)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C52H56N6O7/c1-56(45(48(54)61)30-34-15-7-4-8-16-34)51(64)47(32-36-19-11-6-12-20-36)58(3)52(65)46(31-35-17-9-5-10-18-35)57(2)50(63)44(29-37-23-24-39-21-13-14-22-40(39)25-37)55-49(62)43(53)28-38-26-41(59)33-42(60)27-38/h4-27,33,43-47,59-60H,28-32,53H2,1-3H3,(H2,54,61)(H,55,62)/t43-,44-,45-,46-,47-/m0/s1
InChIKeyDFSPOUVLWZREJR-RGZYMCLJSA-N
MW877.06 g/mol
LogP4.54
Rot. Bonds19

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanamide (PubChem CID 25034055) has the molecular formula C52H56N6O7 and a molecular weight of 877.06 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanamide
PubChem CID25034055
Molecular FormulaC52H56N6O7
Molecular Weight877.06 g/mol
Exact Mass876.42
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanamide
SMILESCN(C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](N)Cc1cc(O)cc(O)c1)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C52H56N6O7/c1-56(45(48(54)61)30-34-15-7-4-8-16-34)51(64)47(32-36-19-11-6-12-20-36)58(3)52(65)46(31-35-17-9-5-10-18-35)57(2)50(63)44(29-37-23-24-39-21-13-14-22-40(39)25-37)55-49(62)43(53)28-38-26-41(59)33-42(60)27-38/h4-27,33,43-47,59-60H,28-32,53H2,1-3H3,(H2,54,61)(H,55,62)/t43-,44-,45-,46-,47-/m0/s1
InChIKeyDFSPOUVLWZREJR-RGZYMCLJSA-N
XLogP4.54
TPSA199.60 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500877.06
LogP ≤ 54.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanamide with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-N-methylpropanamide
CID 25033789
3-(aminomethyl)-N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide
CID 10791760
(2R)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N-methyl-3-phenylpropanamide
CID 38359873
(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoic acid
CID 175787823
N-methyl-2-[methyl-[2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide
CID 22326951
(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 70475994
[1-[[1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylcarbamic acid
CID 18704630
N-[1-(2-acetyl-2-methylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]-N-methyl-2-(methylamino)-3-naphthalen-2-ylpropanamide
CID 18704633
(2S)-N-[(2S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N,3-dimethylbutanamide
CID 44583347
[1-[[1-[acetamido(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylcarbamic acid
CID 18704643
tert-butyl N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 70068091
(2R)-2-[methyl-[(2R)-2-(methylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-phenyl-N-(2,2,2-trifluoroethyl)propanamide
CID 54363069

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanamide (CID 25034055) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanamide is CN(C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](N)Cc1cc(O)cc(O)c1)[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-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanamide?
The InChIKey is DFSPOUVLWZREJR-RGZYMCLJSA-N. The full InChI is InChI=1S/C52H56N6O7/c1-56(45(48(54)61)30-34-15-7-4-8-16-34)51(64)47(32-36-19-11-6-12-20-36)58(3)52(65)46(31-35-17-9-5-10-18-35)57(2)50(63)44(29-37-23-24-39-21-13-14-22-40(39)25-37)55-49(62)43(53)28-38-26-41(59)33-42(60)27-38/h4-27,33,43-47,59-60H,28-32,53H2,1-3H3,(H2,54,61)(H,55,62)/t43-,44-,45-,46-,47-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanamide?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanamide has a molecular weight of 877.06 g/mol, XLogP of 4.54, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanamide is sourced from PubChem (CID 25034055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).