(2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-[4-(dipropylcarbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide

C84H109ClN18O14 — CID 51041770

IUPAC(2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-[4-(dipropylcarbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(/N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(NC(=O)N(CCC)CCC)cc1)NC(=O)[C@H](Cc1ccc(CN2CCOCC2)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)C(Cc1ccc(Cl)cc1)N1C(=O)NC(Cc2ccc3ccccc3c2)C1=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIInChI=1S/C84H109ClN18O14/c1-6-34-101(35-7-2)83(115)92-62-30-25-54(26-31-62)44-65(74(107)94-64(41-51(3)4)73(106)93-63(16-11-33-90-82(87)88)80(113)102-36-12-17-70(102)78(111)91-52(5)72(86)105)95-75(108)66(43-53-18-20-56(21-19-53)49-100-37-39-117-40-38-100)96-77(110)69(50-104)98-76(109)67(46-58-13-10-32-89-48-58)97-79(112)71(47-55-23-28-61(85)29-24-55)103-81(114)68(99-84(103)116)45-57-22-27-59-14-8-9-15-60(59)42-57/h8-10,13-15,18-32,42,48,51-52,63-71,104H,6-7,11-12,16-17,33-41,43-47,49-50H2,1-5H3,(H2,86,105)(H,91,111)(H,92,115)(H,93,106)(H,94,107)(H,95,108)(H,96,110)(H,97,112)(H,98,109)(H,99,116)(H4,87,88,90)/t52-,63+,64+,65-,66+,67-,68?,69+,70+,71?/m1/s1
InChIKeyKBLAWNWIJFTLMX-WOHURJCZSA-N
MW1630.36 g/mol
LogP3.37
Rot. Bonds41

About (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-[4-(dipropylcarbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-[4-(dipropylcarbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide (PubChem CID 51041770) has the molecular formula C84H109ClN18O14 and a molecular weight of 1630.36 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-[4-(dipropylcarbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-[4-(dipropylcarbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide
PubChem CID51041770
Molecular FormulaC84H109ClN18O14
Molecular Weight1630.36 g/mol
Exact Mass1628.81
IUPAC Name(2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-[4-(dipropylcarbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(/N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(NC(=O)N(CCC)CCC)cc1)NC(=O)[C@H](Cc1ccc(CN2CCOCC2)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)C(Cc1ccc(Cl)cc1)N1C(=O)NC(Cc2ccc3ccccc3c2)C1=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIInChI=1S/C84H109ClN18O14/c1-6-34-101(35-7-2)83(115)92-62-30-25-54(26-31-62)44-65(74(107)94-64(41-51(3)4)73(106)93-63(16-11-33-90-82(87)88)80(113)102-36-12-17-70(102)78(111)91-52(5)72(86)105)95-75(108)66(43-53-18-20-56(21-19-53)49-100-37-39-117-40-38-100)96-77(110)69(50-104)98-76(109)67(46-58-13-10-32-89-48-58)97-79(112)71(47-55-23-28-61(85)29-24-55)103-81(114)68(99-84(103)116)45-57-22-27-59-14-8-9-15-60(59)42-57/h8-10,13-15,18-32,42,48,51-52,63-71,104H,6-7,11-12,16-17,33-41,43-47,49-50H2,1-5H3,(H2,86,105)(H,91,111)(H,92,115)(H,93,106)(H,94,107)(H,95,108)(H,96,110)(H,97,112)(H,98,109)(H,99,116)(H4,87,88,90)/t52-,63+,64+,65-,66+,67-,68?,69+,70+,71?/m1/s1
InChIKeyKBLAWNWIJFTLMX-WOHURJCZSA-N
XLogP3.37
TPSA456.34 Ų
H-Bond Donors14
H-Bond Acceptors17
Rotatable Bonds41
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001630.36
LogP ≤ 53.37
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-[4-(dipropylcarbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

Degarelix
CID 16136245
Acyline
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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
Prazarelix acetate
CID 70697644
[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)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-[4-(dipropylcarbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-[4-(dipropylcarbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide (CID 51041770) is (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-[4-(dipropylcarbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-[4-(dipropylcarbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-[4-(dipropylcarbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide is [H]/N=C(/N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(NC(=O)N(CCC)CCC)cc1)NC(=O)[C@H](Cc1ccc(CN2CCOCC2)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)C(Cc1ccc(Cl)cc1)N1C(=O)NC(Cc2ccc3ccccc3c2)C1=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O.
What is the InChIKey of (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-[4-(dipropylcarbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide?
The InChIKey is KBLAWNWIJFTLMX-WOHURJCZSA-N. The full InChI is InChI=1S/C84H109ClN18O14/c1-6-34-101(35-7-2)83(115)92-62-30-25-54(26-31-62)44-65(74(107)94-64(41-51(3)4)73(106)93-63(16-11-33-90-82(87)88)80(113)102-36-12-17-70(102)78(111)91-52(5)72(86)105)95-75(108)66(43-53-18-20-56(21-19-53)49-100-37-39-117-40-38-100)96-77(110)69(50-104)98-76(109)67(46-58-13-10-32-89-48-58)97-79(112)71(47-55-23-28-61(85)29-24-55)103-81(114)68(99-84(103)116)45-57-22-27-59-14-8-9-15-60(59)42-57/h8-10,13-15,18-32,42,48,51-52,63-71,104H,6-7,11-12,16-17,33-41,43-47,49-50H2,1-5H3,(H2,86,105)(H,91,111)(H,92,115)(H,93,106)(H,94,107)(H,95,108)(H,96,110)(H,97,112)(H,98,109)(H,99,116)(H4,87,88,90)/t52-,63+,64+,65-,66+,67-,68?,69+,70+,71?/m1/s1.
What are the key properties of (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-[4-(dipropylcarbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-[4-(dipropylcarbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1630.36 g/mol, XLogP of 3.37, 41 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-[4-(dipropylcarbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 51041770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).