(2S)-N-[(2R)-1-[[(2S)-1-[(2R)-2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide

C57H69F3N14O8 — CID 10351270

IUPAC(2S)-N-[(2R)-1-[[(2S)-1-[(2R)-2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)Cc1ccccc1C(F)(F)F)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C57H69F3N14O8/c1-32(2)49(55(81)69-33(3)51(77)72-47(25-39-28-63-31-67-39)56(82)74-20-12-16-40(74)29-65-44(50(61)76)21-35-13-6-5-7-14-35)73-52(78)34(4)68-53(79)45(22-37-26-64-43-19-11-9-17-41(37)43)71-54(80)46(24-38-27-62-30-66-38)70-48(75)23-36-15-8-10-18-42(36)57(58,59)60/h5-11,13-15,17-19,26-28,30-34,40,44-47,49,64-65H,12,16,20-25,29H2,1-4H3,(H2,61,76)(H,62,66)(H,63,67)(H,68,79)(H,69,81)(H,70,75)(H,71,80)(H,72,77)(H,73,78)/t33-,34+,40-,44+,45+,46+,47+,49+/m1/s1
InChIKeyWYBZTUOODLUWJY-HNHGRBGCSA-N
MW1135.26 g/mol
LogP2.19
Rot. Bonds27

About (2S)-N-[(2R)-1-[[(2S)-1-[(2R)-2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide

(2S)-N-[(2R)-1-[[(2S)-1-[(2R)-2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide (PubChem CID 10351270) has the molecular formula C57H69F3N14O8 and a molecular weight of 1135.26 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-[[(2S)-1-[(2R)-2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-1-[[(2S)-1-[(2R)-2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide
PubChem CID10351270
Molecular FormulaC57H69F3N14O8
Molecular Weight1135.26 g/mol
Exact Mass1134.54
IUPAC Name(2S)-N-[(2R)-1-[[(2S)-1-[(2R)-2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)Cc1ccccc1C(F)(F)F)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C57H69F3N14O8/c1-32(2)49(55(81)69-33(3)51(77)72-47(25-39-28-63-31-67-39)56(82)74-20-12-16-40(74)29-65-44(50(61)76)21-35-13-6-5-7-14-35)73-52(78)34(4)68-53(79)45(22-37-26-64-43-19-11-9-17-41(37)43)71-54(80)46(24-38-27-62-30-66-38)70-48(75)23-36-15-8-10-18-42(36)57(58,59)60/h5-11,13-15,17-19,26-28,30-34,40,44-47,49,64-65H,12,16,20-25,29H2,1-4H3,(H2,61,76)(H,62,66)(H,63,67)(H,68,79)(H,69,81)(H,70,75)(H,71,80)(H,72,77)(H,73,78)/t33-,34+,40-,44+,45+,46+,47+,49+/m1/s1
InChIKeyWYBZTUOODLUWJY-HNHGRBGCSA-N
XLogP2.19
TPSA323.18 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001135.26
LogP ≤ 52.19
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Analyze (2S)-N-[(2R)-1-[[(2S)-1-[(2R)-2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-1-[[(2S)-1-[(2R)-2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide?
The IUPAC name of (2S)-N-[(2R)-1-[[(2S)-1-[(2R)-2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide (CID 10351270) is (2S)-N-[(2R)-1-[[(2S)-1-[(2R)-2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(2R)-1-[[(2S)-1-[(2R)-2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(2R)-1-[[(2S)-1-[(2R)-2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide is CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)Cc1ccccc1C(F)(F)F)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of (2S)-N-[(2R)-1-[[(2S)-1-[(2R)-2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide?
The InChIKey is WYBZTUOODLUWJY-HNHGRBGCSA-N. The full InChI is InChI=1S/C57H69F3N14O8/c1-32(2)49(55(81)69-33(3)51(77)72-47(25-39-28-63-31-67-39)56(82)74-20-12-16-40(74)29-65-44(50(61)76)21-35-13-6-5-7-14-35)73-52(78)34(4)68-53(79)45(22-37-26-64-43-19-11-9-17-41(37)43)71-54(80)46(24-38-27-62-30-66-38)70-48(75)23-36-15-8-10-18-42(36)57(58,59)60/h5-11,13-15,17-19,26-28,30-34,40,44-47,49,64-65H,12,16,20-25,29H2,1-4H3,(H2,61,76)(H,62,66)(H,63,67)(H,68,79)(H,69,81)(H,70,75)(H,71,80)(H,72,77)(H,73,78)/t33-,34+,40-,44+,45+,46+,47+,49+/m1/s1.
What are the key properties of (2S)-N-[(2R)-1-[[(2S)-1-[(2R)-2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide?
(2S)-N-[(2R)-1-[[(2S)-1-[(2R)-2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide has a molecular weight of 1135.26 g/mol, XLogP of 2.19, 27 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-1-[[(2S)-1-[(2R)-2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide is sourced from PubChem (CID 10351270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).