(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-(diethylcarbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide

C82H105ClN18O14 — CID 51041766

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-(diethylcarbamoylamino)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(CC)CC)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/C82H105ClN18O14/c1-6-99(7-2)81(113)90-60-30-25-52(26-31-60)42-63(72(105)92-62(39-49(3)4)71(104)91-61(16-11-33-88-80(85)86)78(111)100-34-12-17-68(100)76(109)89-50(5)70(84)103)93-73(106)64(41-51-18-20-54(21-19-51)47-98-35-37-115-38-36-98)94-75(108)67(48-102)96-74(107)65(44-56-13-10-32-87-46-56)95-77(110)69(45-53-23-28-59(83)29-24-53)101-79(112)66(97-82(101)114)43-55-22-27-57-14-8-9-15-58(57)40-55/h8-10,13-15,18-32,40,46,49-50,61-69,102H,6-7,11-12,16-17,33-39,41-45,47-48H2,1-5H3,(H2,84,103)(H,89,109)(H,90,113)(H,91,104)(H,92,105)(H,93,106)(H,94,108)(H,95,110)(H,96,107)(H,97,114)(H4,85,86,88)/t50-,61+,62+,63-,64+,65-,66?,67+,68+,69?/m1/s1
InChIKeyJANWOYXLMQIYDE-CTDPBCBBSA-N
MW1602.31 g/mol
LogP2.59
Rot. Bonds39

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-(diethylcarbamoylamino)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-(diethylcarbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide (PubChem CID 51041766) has the molecular formula C82H105ClN18O14 and a molecular weight of 1602.31 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-(diethylcarbamoylamino)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-(diethylcarbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide
PubChem CID51041766
Molecular FormulaC82H105ClN18O14
Molecular Weight1602.31 g/mol
Exact Mass1600.77
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-(diethylcarbamoylamino)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(CC)CC)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/C82H105ClN18O14/c1-6-99(7-2)81(113)90-60-30-25-52(26-31-60)42-63(72(105)92-62(39-49(3)4)71(104)91-61(16-11-33-88-80(85)86)78(111)100-34-12-17-68(100)76(109)89-50(5)70(84)103)93-73(106)64(41-51-18-20-54(21-19-51)47-98-35-37-115-38-36-98)94-75(108)67(48-102)96-74(107)65(44-56-13-10-32-87-46-56)95-77(110)69(45-53-23-28-59(83)29-24-53)101-79(112)66(97-82(101)114)43-55-22-27-57-14-8-9-15-58(57)40-55/h8-10,13-15,18-32,40,46,49-50,61-69,102H,6-7,11-12,16-17,33-39,41-45,47-48H2,1-5H3,(H2,84,103)(H,89,109)(H,90,113)(H,91,104)(H,92,105)(H,93,106)(H,94,108)(H,95,110)(H,96,107)(H,97,114)(H4,85,86,88)/t50-,61+,62+,63-,64+,65-,66?,67+,68+,69?/m1/s1
InChIKeyJANWOYXLMQIYDE-CTDPBCBBSA-N
XLogP2.59
TPSA456.34 Ų
H-Bond Donors14
H-Bond Acceptors17
Rotatable Bonds39
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001602.31
LogP ≤ 52.59
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-(diethylcarbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

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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
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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-(diethylcarbamoylamino)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-(diethylcarbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide (CID 51041766) 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-(diethylcarbamoylamino)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-(diethylcarbamoylamino)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-(diethylcarbamoylamino)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(CC)CC)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-(diethylcarbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide?
The InChIKey is JANWOYXLMQIYDE-CTDPBCBBSA-N. The full InChI is InChI=1S/C82H105ClN18O14/c1-6-99(7-2)81(113)90-60-30-25-52(26-31-60)42-63(72(105)92-62(39-49(3)4)71(104)91-61(16-11-33-88-80(85)86)78(111)100-34-12-17-68(100)76(109)89-50(5)70(84)103)93-73(106)64(41-51-18-20-54(21-19-51)47-98-35-37-115-38-36-98)94-75(108)67(48-102)96-74(107)65(44-56-13-10-32-87-46-56)95-77(110)69(45-53-23-28-59(83)29-24-53)101-79(112)66(97-82(101)114)43-55-22-27-57-14-8-9-15-58(57)40-55/h8-10,13-15,18-32,40,46,49-50,61-69,102H,6-7,11-12,16-17,33-39,41-45,47-48H2,1-5H3,(H2,84,103)(H,89,109)(H,90,113)(H,91,104)(H,92,105)(H,93,106)(H,94,108)(H,95,110)(H,96,107)(H,97,114)(H4,85,86,88)/t50-,61+,62+,63-,64+,65-,66?,67+,68+,69?/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-(diethylcarbamoylamino)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-(diethylcarbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1602.31 g/mol, XLogP of 2.59, 39 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-(diethylcarbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 51041766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).