(2S)-3-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[4-[2-[[2-(trimethylazaniumyl)acetyl]amino]ethylcarbamoylamino]phenyl]propan-2-yl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]-1-oxopropan-2-yl]amino]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-oxopropan-1-olate

C88H120ClN19O15 — CID 71478652

IUPAC(2S)-3-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[4-[2-[[2-(trimethylazaniumyl)acetyl]amino]ethylcarbamoylamino]phenyl]propan-2-yl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]-1-oxopropan-2-yl]amino]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-oxopropan-1-olate
SMILESCC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(NC(=O)NCCNC(=O)C[N+](C)(C)C)cc1)NC(=O)[C@H](Cc1ccc(CN2CCOCC2)cc1)NC(=O)[C@H](C[O-])NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(N)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIInChI=1S/C88H120ClN19O15/c1-54(2)43-68(78(112)98-67(18-11-12-35-93-55(3)4)86(120)107-38-14-19-75(107)85(119)96-56(5)77(90)111)99-79(113)70(47-59-27-32-66(33-28-59)97-88(122)95-37-36-94-76(110)52-108(6,7)8)100-81(115)71(45-57-20-22-60(23-21-57)51-106-39-41-123-42-40-106)103-84(118)74(53-109)104-82(116)72(49-62-15-13-34-92-50-62)102-80(114)69(46-58-25-30-65(89)31-26-58)101-83(117)73(105-87(91)121)48-61-24-29-63-16-9-10-17-64(63)44-61/h9-10,13,15-17,20-34,44,50,54-56,67-75,93H,11-12,14,18-19,35-43,45-49,51-53H2,1-8H3,(H2,90,111)(H,94,110)(H,96,119)(H,98,112)(H,99,113)(H,100,115)(H,101,117)(H,102,114)(H,103,118)(H,104,116)(H3,91,105,121)(H2,95,97,122)/t56-,67+,68+,69-,70-,71+,72-,73-,74+,75+/m1/s1
InChIKeyUMWOISSZNMAXGE-ZNNQPMAPSA-N
MW1719.50 g/mol
LogP1.16
Rot. Bonds46

About (2S)-3-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[4-[2-[[2-(trimethylazaniumyl)acetyl]amino]ethylcarbamoylamino]phenyl]propan-2-yl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]-1-oxopropan-2-yl]amino]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-oxopropan-1-olate

(2S)-3-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[4-[2-[[2-(trimethylazaniumyl)acetyl]amino]ethylcarbamoylamino]phenyl]propan-2-yl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]-1-oxopropan-2-yl]amino]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-oxopropan-1-olate (PubChem CID 71478652) has the molecular formula C88H120ClN19O15 and a molecular weight of 1719.50 g/mol. Its IUPAC name is (2S)-3-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[4-[2-[[2-(trimethylazaniumyl)acetyl]amino]ethylcarbamoylamino]phenyl]propan-2-yl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]-1-oxopropan-2-yl]amino]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-oxopropan-1-olate.

Molecular Properties

Compound Name(2S)-3-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[4-[2-[[2-(trimethylazaniumyl)acetyl]amino]ethylcarbamoylamino]phenyl]propan-2-yl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]-1-oxopropan-2-yl]amino]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-oxopropan-1-olate
PubChem CID71478652
Molecular FormulaC88H120ClN19O15
Molecular Weight1719.50 g/mol
Exact Mass1717.89
IUPAC Name(2S)-3-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[4-[2-[[2-(trimethylazaniumyl)acetyl]amino]ethylcarbamoylamino]phenyl]propan-2-yl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]-1-oxopropan-2-yl]amino]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-oxopropan-1-olate
SMILESCC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(NC(=O)NCCNC(=O)C[N+](C)(C)C)cc1)NC(=O)[C@H](Cc1ccc(CN2CCOCC2)cc1)NC(=O)[C@H](C[O-])NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(N)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIInChI=1S/C88H120ClN19O15/c1-54(2)43-68(78(112)98-67(18-11-12-35-93-55(3)4)86(120)107-38-14-19-75(107)85(119)96-56(5)77(90)111)99-79(113)70(47-59-27-32-66(33-28-59)97-88(122)95-37-36-94-76(110)52-108(6,7)8)100-81(115)71(45-57-20-22-60(23-21-57)51-106-39-41-123-42-40-106)103-84(118)74(53-109)104-82(116)72(49-62-15-13-34-92-50-62)102-80(114)69(46-58-25-30-65(89)31-26-58)101-83(117)73(105-87(91)121)48-61-24-29-63-16-9-10-17-64(63)44-61/h9-10,13,15-17,20-34,44,50,54-56,67-75,93H,11-12,14,18-19,35-43,45-49,51-53H2,1-8H3,(H2,90,111)(H,94,110)(H,96,119)(H,98,112)(H,99,113)(H,100,115)(H,101,117)(H,102,114)(H,103,118)(H,104,116)(H3,91,105,121)(H2,95,97,122)/t56-,67+,68+,69-,70-,71+,72-,73-,74+,75+/m1/s1
InChIKeyUMWOISSZNMAXGE-ZNNQPMAPSA-N
XLogP1.16
TPSA482.00 Ų
H-Bond Donors15
H-Bond Acceptors18
Rotatable Bonds46
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001719.50
LogP ≤ 51.16
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2S)-3-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[4-[2-[[2-(trimethylazaniumyl)acetyl]amino]ethylcarbamoylamino]phenyl]propan-2-yl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]-1-oxopropan-2-yl]amino]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-oxopropan-1-olate with MolForge

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Related Compounds

Degarelix
CID 16136245
Acyline
CID 16137348
Iturelix
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Degarelix Acetate
CID 16186010
Ac-D-2Nal-D-Phe(4-Cl)-D-3Pal-Ser-Phe(4-NHAc)-D-Phe(4-NHAc)-D-Ncy(iPr)(iPr)-Lys(iPr)-Pro-D-Ala-NH2
CID 16221495
[4Aph(CO-NH-OCH3)5]degarelix
CID 16155587
[D-4Aph(CO-NH-OCH3)6]degarelix
CID 16155709
[4Aph(CO-NH-OCH3)5,D-4Aph(CO-NH-OCH3)6]degarelix
CID 16156445
[D-4Aph(CO-NH-(C2H4O)2-C2H5)6]degarelix
CID 16156573
[4Aph(CO-NH-OH)5]degarelix
CID 16156634
[D-4Aph(CO-NH-OH)6]degarelix
CID 16156699
[Ncy(methyl)10]acyline
CID 16221266

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[4-[2-[[2-(trimethylazaniumyl)acetyl]amino]ethylcarbamoylamino]phenyl]propan-2-yl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]-1-oxopropan-2-yl]amino]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-oxopropan-1-olate?
The IUPAC name of (2S)-3-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[4-[2-[[2-(trimethylazaniumyl)acetyl]amino]ethylcarbamoylamino]phenyl]propan-2-yl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]-1-oxopropan-2-yl]amino]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-oxopropan-1-olate (CID 71478652) is (2S)-3-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[4-[2-[[2-(trimethylazaniumyl)acetyl]amino]ethylcarbamoylamino]phenyl]propan-2-yl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]-1-oxopropan-2-yl]amino]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-oxopropan-1-olate.
What is the SMILES notation for (2S)-3-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[4-[2-[[2-(trimethylazaniumyl)acetyl]amino]ethylcarbamoylamino]phenyl]propan-2-yl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]-1-oxopropan-2-yl]amino]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-oxopropan-1-olate?
The canonical SMILES for (2S)-3-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[4-[2-[[2-(trimethylazaniumyl)acetyl]amino]ethylcarbamoylamino]phenyl]propan-2-yl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]-1-oxopropan-2-yl]amino]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-oxopropan-1-olate is CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(NC(=O)NCCNC(=O)C[N+](C)(C)C)cc1)NC(=O)[C@H](Cc1ccc(CN2CCOCC2)cc1)NC(=O)[C@H](C[O-])NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(N)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O.
What is the InChIKey of (2S)-3-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[4-[2-[[2-(trimethylazaniumyl)acetyl]amino]ethylcarbamoylamino]phenyl]propan-2-yl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]-1-oxopropan-2-yl]amino]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-oxopropan-1-olate?
The InChIKey is UMWOISSZNMAXGE-ZNNQPMAPSA-N. The full InChI is InChI=1S/C88H120ClN19O15/c1-54(2)43-68(78(112)98-67(18-11-12-35-93-55(3)4)86(120)107-38-14-19-75(107)85(119)96-56(5)77(90)111)99-79(113)70(47-59-27-32-66(33-28-59)97-88(122)95-37-36-94-76(110)52-108(6,7)8)100-81(115)71(45-57-20-22-60(23-21-57)51-106-39-41-123-42-40-106)103-84(118)74(53-109)104-82(116)72(49-62-15-13-34-92-50-62)102-80(114)69(46-58-25-30-65(89)31-26-58)101-83(117)73(105-87(91)121)48-61-24-29-63-16-9-10-17-64(63)44-61/h9-10,13,15-17,20-34,44,50,54-56,67-75,93H,11-12,14,18-19,35-43,45-49,51-53H2,1-8H3,(H2,90,111)(H,94,110)(H,96,119)(H,98,112)(H,99,113)(H,100,115)(H,101,117)(H,102,114)(H,103,118)(H,104,116)(H3,91,105,121)(H2,95,97,122)/t56-,67+,68+,69-,70-,71+,72-,73-,74+,75+/m1/s1.
What are the key properties of (2S)-3-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[4-[2-[[2-(trimethylazaniumyl)acetyl]amino]ethylcarbamoylamino]phenyl]propan-2-yl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]-1-oxopropan-2-yl]amino]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-oxopropan-1-olate?
(2S)-3-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[4-[2-[[2-(trimethylazaniumyl)acetyl]amino]ethylcarbamoylamino]phenyl]propan-2-yl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]-1-oxopropan-2-yl]amino]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-oxopropan-1-olate has a molecular weight of 1719.50 g/mol, XLogP of 1.16, 46 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-[4-[2-[[2-(trimethylazaniumyl)acetyl]amino]ethylcarbamoylamino]phenyl]propan-2-yl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]-1-oxopropan-2-yl]amino]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-oxopropan-1-olate is sourced from PubChem (CID 71478652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).