(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-[3-(3,4,5-trimethoxyphenyl)propanoylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide

C60H78N14O11 — CID 10441327

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-[3-(3,4,5-trimethoxyphenyl)propanoylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide
SMILESCOc1cc(CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@@H]2CN[C@@H](Cc2ccccc2)C(N)=O)C(C)C)cc(OC)c1OC
InChIInChI=1S/C60H78N14O11/c1-34(2)52(59(81)69-35(3)55(77)72-48(27-41-30-63-33-67-41)60(82)74-21-13-16-42(74)31-65-45(54(61)76)22-37-14-9-8-10-15-37)73-56(78)36(4)68-57(79)46(25-39-28-64-44-18-12-11-17-43(39)44)71-58(80)47(26-40-29-62-32-66-40)70-51(75)20-19-38-23-49(83-5)53(85-7)50(24-38)84-6/h8-12,14-15,17-18,23-24,28-30,32-36,42,45-48,52,64-65H,13,16,19-22,25-27,31H2,1-7H3,(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)/t35-,36+,42-,45+,46+,47+,48+,52+/m1/s1
InChIKeyAXOIFGMCEYFOMU-IWKRFJIRSA-N
MW1171.37 g/mol
LogP1.58
Rot. Bonds31

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-[3-(3,4,5-trimethoxyphenyl)propanoylamino]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-[3-(3,4,5-trimethoxyphenyl)propanoylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide (PubChem CID 10441327) has the molecular formula C60H78N14O11 and a molecular weight of 1171.37 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-[3-(3,4,5-trimethoxyphenyl)propanoylamino]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-[3-(3,4,5-trimethoxyphenyl)propanoylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide
PubChem CID10441327
Molecular FormulaC60H78N14O11
Molecular Weight1171.37 g/mol
Exact Mass1170.60
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-[3-(3,4,5-trimethoxyphenyl)propanoylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide
SMILESCOc1cc(CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@@H]2CN[C@@H](Cc2ccccc2)C(N)=O)C(C)C)cc(OC)c1OC
InChIInChI=1S/C60H78N14O11/c1-34(2)52(59(81)69-35(3)55(77)72-48(27-41-30-63-33-67-41)60(82)74-21-13-16-42(74)31-65-45(54(61)76)22-37-14-9-8-10-15-37)73-56(78)36(4)68-57(79)46(25-39-28-64-44-18-12-11-17-43(39)44)71-58(80)47(26-40-29-62-32-66-40)70-51(75)20-19-38-23-49(83-5)53(85-7)50(24-38)84-6/h8-12,14-15,17-18,23-24,28-30,32-36,42,45-48,52,64-65H,13,16,19-22,25-27,31H2,1-7H3,(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)/t35-,36+,42-,45+,46+,47+,48+,52+/m1/s1
InChIKeyAXOIFGMCEYFOMU-IWKRFJIRSA-N
XLogP1.58
TPSA350.87 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.37
LogP ≤ 51.58
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

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-[3-(3,4,5-trimethoxyphenyl)propanoylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide with MolForge

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Related Compounds

(2S)-N-[(1R)-1-{4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-4H-1,2,4-triazol-3-yl}-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 16113003
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 56955086
4-OHPhCH2CH2(CO)His-Trp-Ala-Val-DAla-His-DPro(psi)Phe-NH2
CID 10034143
(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-[3-(4-methoxyphenyl)propanoylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide
CID 10057033
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 44280723
Ac-Sar-His-Trp-N(Me)Ser-Tyr-D-Trp-Leu-Arg-D-Pro-NHEt
CID 44350502
PhCH2CH2(CO)His-Trp-Ala-Val-DAla-His-DPro(psi)Tyr-NH2
CID 44359041
butanoyl-His-Tyr(Me)-Arg-Trp-Gly-NH2
CID 44373197
butanoyl-His-D-Tyr(Et)-Arg-Trp-Gly-NH2
CID 71456236
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[2-(1H-imidazol-2-yl)ethyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 44280722
[(R)-1-((R)-2-(4-Benzyloxy-phenyl)-1-{1-[(R)-1-((S)-1-carbamoyl-ethylcarbamoyl)-2-(1H-indol-3-yl)-ethylcarbamoyl]-2-phenyl-ethylcarbamoyl}-ethylcarbamoyl)-2-(1H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester
CID 44303241
H-Sar-Arg-Val-Tyr(Me)-Ile-His-Pro-Trp-OH
CID 73347080

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-[3-(3,4,5-trimethoxyphenyl)propanoylamino]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-[3-(3,4,5-trimethoxyphenyl)propanoylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide (CID 10441327) 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-[3-(3,4,5-trimethoxyphenyl)propanoylamino]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-[3-(3,4,5-trimethoxyphenyl)propanoylamino]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-[3-(3,4,5-trimethoxyphenyl)propanoylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide is COc1cc(CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@@H]2CN[C@@H](Cc2ccccc2)C(N)=O)C(C)C)cc(OC)c1OC.
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-[3-(3,4,5-trimethoxyphenyl)propanoylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide?
The InChIKey is AXOIFGMCEYFOMU-IWKRFJIRSA-N. The full InChI is InChI=1S/C60H78N14O11/c1-34(2)52(59(81)69-35(3)55(77)72-48(27-41-30-63-33-67-41)60(82)74-21-13-16-42(74)31-65-45(54(61)76)22-37-14-9-8-10-15-37)73-56(78)36(4)68-57(79)46(25-39-28-64-44-18-12-11-17-43(39)44)71-58(80)47(26-40-29-62-32-66-40)70-51(75)20-19-38-23-49(83-5)53(85-7)50(24-38)84-6/h8-12,14-15,17-18,23-24,28-30,32-36,42,45-48,52,64-65H,13,16,19-22,25-27,31H2,1-7H3,(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)/t35-,36+,42-,45+,46+,47+,48+,52+/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-[3-(3,4,5-trimethoxyphenyl)propanoylamino]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-[3-(3,4,5-trimethoxyphenyl)propanoylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide has a molecular weight of 1171.37 g/mol, XLogP of 1.58, 31 rotatable bonds, 11 hydrogen bond donors, and 14 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-[3-(3,4,5-trimethoxyphenyl)propanoylamino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide is sourced from PubChem (CID 10441327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).