(2R)-2-amino-N-[[(2S)-1-[(2S)-4-[4-[3-[2-[[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]amino]ethyl]phenyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]butyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-pyridin-4-ylpropanamide

C71H91Cl2N11O5 — CID 143330206

IUPAC(2R)-2-amino-N-[[(2S)-1-[(2S)-4-[4-[3-[2-[[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]amino]ethyl]phenyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]butyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-pyridin-4-ylpropanamide
SMILESCN[C@@H](C)C(=O)N[C@@H](CCc1ccc(-c2cccc(CCN(C[C@@H]3CCCN3C(=O)[C@H](CCc3ccccc3)NC(=O)[C@H](C)NC)C(=O)[C@H](N)Cc3ccc(Cl)c(Cl)c3)c2)cc1)CN1CCC[C@H]1CN(CCc1ccccc1)C(=O)[C@H](N)Cc1ccncc1
InChIInChI=1S/C71H91Cl2N11O5/c1-49(76-3)67(85)79-59(46-81-38-12-20-60(81)47-82(40-34-52-16-9-6-10-17-52)69(87)64(74)44-55-32-36-78-37-33-55)29-24-53-22-27-57(28-23-53)58-19-11-18-54(42-58)35-41-83(70(88)65(75)45-56-25-30-62(72)63(73)43-56)48-61-21-13-39-84(61)71(89)66(80-68(86)50(2)77-4)31-26-51-14-7-5-8-15-51/h5-11,14-19,22-23,25,27-28,30,32-33,36-37,42-43,49-50,59-61,64-66,76-77H,12-13,20-21,24,26,29,31,34-35,38-41,44-48,74-75H2,1-4H3,(H,79,85)(H,80,86)/t49-,50-,59-,60-,61-,64+,65+,66-/m0/s1
InChIKeyFWSUCEIDUQPBCX-GVKNTXAPSA-N
MW1249.49 g/mol
LogP7.84
Rot. Bonds32

About (2R)-2-amino-N-[[(2S)-1-[(2S)-4-[4-[3-[2-[[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]amino]ethyl]phenyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]butyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-pyridin-4-ylpropanamide

(2R)-2-amino-N-[[(2S)-1-[(2S)-4-[4-[3-[2-[[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]amino]ethyl]phenyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]butyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-pyridin-4-ylpropanamide (PubChem CID 143330206) has the molecular formula C71H91Cl2N11O5 and a molecular weight of 1249.49 g/mol. Its IUPAC name is (2R)-2-amino-N-[[(2S)-1-[(2S)-4-[4-[3-[2-[[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]amino]ethyl]phenyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]butyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-pyridin-4-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[[(2S)-1-[(2S)-4-[4-[3-[2-[[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]amino]ethyl]phenyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]butyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-pyridin-4-ylpropanamide
PubChem CID143330206
Molecular FormulaC71H91Cl2N11O5
Molecular Weight1249.49 g/mol
Exact Mass1247.66
IUPAC Name(2R)-2-amino-N-[[(2S)-1-[(2S)-4-[4-[3-[2-[[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]amino]ethyl]phenyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]butyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-pyridin-4-ylpropanamide
SMILESCN[C@@H](C)C(=O)N[C@@H](CCc1ccc(-c2cccc(CCN(C[C@@H]3CCCN3C(=O)[C@H](CCc3ccccc3)NC(=O)[C@H](C)NC)C(=O)[C@H](N)Cc3ccc(Cl)c(Cl)c3)c2)cc1)CN1CCC[C@H]1CN(CCc1ccccc1)C(=O)[C@H](N)Cc1ccncc1
InChIInChI=1S/C71H91Cl2N11O5/c1-49(76-3)67(85)79-59(46-81-38-12-20-60(81)47-82(40-34-52-16-9-6-10-17-52)69(87)64(74)44-55-32-36-78-37-33-55)29-24-53-22-27-57(28-23-53)58-19-11-18-54(42-58)35-41-83(70(88)65(75)45-56-25-30-62(72)63(73)43-56)48-61-21-13-39-84(61)71(89)66(80-68(86)50(2)77-4)31-26-51-14-7-5-8-15-51/h5-11,14-19,22-23,25,27-28,30,32-33,36-37,42-43,49-50,59-61,64-66,76-77H,12-13,20-21,24,26,29,31,34-35,38-41,44-48,74-75H2,1-4H3,(H,79,85)(H,80,86)/t49-,50-,59-,60-,61-,64+,65+,66-/m0/s1
InChIKeyFWSUCEIDUQPBCX-GVKNTXAPSA-N
XLogP7.84
TPSA211.36 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds32
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001249.49
LogP ≤ 57.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (2R)-2-amino-N-[[(2S)-1-[(2S)-4-[4-[3-[2-[[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]amino]ethyl]phenyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]butyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-pyridin-4-ylpropanamide with MolForge

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Related Compounds

[L or LAgl (formyl)4]acyline
CID 44348056
[D or LAgl (Me,formyl)4]acyline
CID 44348057
[D or LAgl (formyl)4]acyline
CID 44348148
Ac-D-Asp(1)-Phe(4-Cl)-D-3Pal-D-Asp(2)-D-Dab(3)-D-2Nal-D-Leu-Arg-D-Pro-D-Dap(2)-NH2.N(1)Gly-(3)
CID 44379866
(2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(4-chlorophenyl)-pyridin-4-ylmethyl]-3-(4-phenylphenyl)butanamide
CID 57401143
Ac-D-2Nal-D-Phe(4-Cl)-D-3Pal-Asp(1)-Glu(2)-D-Arg-Leu-Dab(3)-Pro-Dap(1)-NH2.N(2)Phe(4-Cl)-(3)
CID 73347086
Ac-D-2Nal-D-Phe(4-Cl)-D-3Pal-Asp(1)-Glu(2)-D-Arg-Leu-Orn(3)-Pro-Dap(1)-NH2.N(2)Phe-(3)
CID 73348590
Ac-D-2Nal-D-Phe(4-Cl)-D-3Pal-Asp(1)-Glu(2)-D-Cit-Leu-Dab(3)-Pro-Dap(1)-NH2.N(2)Phe-(3)
CID 73350176
Ac-D-2Nal-D-Phe(4-Cl)-D-3Pal-Asp(1)-Glu(2)-D-Arg-Leu-Dab(3)-Pro-Dap(1)-NH2.N(2)Phe-(3)
CID 73350180
Ac-D-2Nal-D-Phe(4-Cl)-D-3Pal-Asp(1)-Asp(2)-D-Arg-Leu-Orn(3)-Pro-Dap(1)-NH2.N(2)Phe-(3)
CID 73353145
Ac-D-2Nal-D-Phe(4-Cl)-D-3Pal-Asp(1)-Asp(2)-D-Arg-Leu-Dab(3)-Pro-Dap(1)-NH2.N(2)bAla-(3)
CID 73356214
Ac-D-2Nal-D-Phe(4-Cl)-D-3Pal-Asp(1)-Asp(2)-D-Arg-Leu-Dab(3)-Pro-Dap(1)-NH2.N(2)Gly-(3)
CID 73356219

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[[(2S)-1-[(2S)-4-[4-[3-[2-[[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]amino]ethyl]phenyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]butyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-pyridin-4-ylpropanamide?
The IUPAC name of (2R)-2-amino-N-[[(2S)-1-[(2S)-4-[4-[3-[2-[[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]amino]ethyl]phenyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]butyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-pyridin-4-ylpropanamide (CID 143330206) is (2R)-2-amino-N-[[(2S)-1-[(2S)-4-[4-[3-[2-[[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]amino]ethyl]phenyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]butyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-pyridin-4-ylpropanamide.
What is the SMILES notation for (2R)-2-amino-N-[[(2S)-1-[(2S)-4-[4-[3-[2-[[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]amino]ethyl]phenyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]butyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-pyridin-4-ylpropanamide?
The canonical SMILES for (2R)-2-amino-N-[[(2S)-1-[(2S)-4-[4-[3-[2-[[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]amino]ethyl]phenyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]butyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-pyridin-4-ylpropanamide is CN[C@@H](C)C(=O)N[C@@H](CCc1ccc(-c2cccc(CCN(C[C@@H]3CCCN3C(=O)[C@H](CCc3ccccc3)NC(=O)[C@H](C)NC)C(=O)[C@H](N)Cc3ccc(Cl)c(Cl)c3)c2)cc1)CN1CCC[C@H]1CN(CCc1ccccc1)C(=O)[C@H](N)Cc1ccncc1.
What is the InChIKey of (2R)-2-amino-N-[[(2S)-1-[(2S)-4-[4-[3-[2-[[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]amino]ethyl]phenyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]butyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-pyridin-4-ylpropanamide?
The InChIKey is FWSUCEIDUQPBCX-GVKNTXAPSA-N. The full InChI is InChI=1S/C71H91Cl2N11O5/c1-49(76-3)67(85)79-59(46-81-38-12-20-60(81)47-82(40-34-52-16-9-6-10-17-52)69(87)64(74)44-55-32-36-78-37-33-55)29-24-53-22-27-57(28-23-53)58-19-11-18-54(42-58)35-41-83(70(88)65(75)45-56-25-30-62(72)63(73)43-56)48-61-21-13-39-84(61)71(89)66(80-68(86)50(2)77-4)31-26-51-14-7-5-8-15-51/h5-11,14-19,22-23,25,27-28,30,32-33,36-37,42-43,49-50,59-61,64-66,76-77H,12-13,20-21,24,26,29,31,34-35,38-41,44-48,74-75H2,1-4H3,(H,79,85)(H,80,86)/t49-,50-,59-,60-,61-,64+,65+,66-/m0/s1.
What are the key properties of (2R)-2-amino-N-[[(2S)-1-[(2S)-4-[4-[3-[2-[[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]amino]ethyl]phenyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]butyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-pyridin-4-ylpropanamide?
(2R)-2-amino-N-[[(2S)-1-[(2S)-4-[4-[3-[2-[[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]amino]ethyl]phenyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]butyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-pyridin-4-ylpropanamide has a molecular weight of 1249.49 g/mol, XLogP of 7.84, 32 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[[(2S)-1-[(2S)-4-[4-[3-[2-[[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]amino]ethyl]phenyl]phenyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]butyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-3-pyridin-4-ylpropanamide is sourced from PubChem (CID 143330206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).