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

C86H113ClN18O14 — CID 51041771

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-(dibutylcarbamoylamino)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(CCCC)CCCC)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/C86H113ClN18O14/c1-6-8-36-103(37-9-7-2)85(117)94-64-32-27-56(28-33-64)46-67(76(109)96-66(43-53(3)4)75(108)95-65(18-13-35-92-84(89)90)82(115)104-38-14-19-72(104)80(113)93-54(5)74(88)107)97-77(110)68(45-55-20-22-58(23-21-55)51-102-39-41-119-42-40-102)98-79(112)71(52-106)100-78(111)69(48-60-15-12-34-91-50-60)99-81(114)73(49-57-25-30-63(87)31-26-57)105-83(116)70(101-86(105)118)47-59-24-29-61-16-10-11-17-62(61)44-59/h10-12,15-17,20-34,44,50,53-54,65-73,106H,6-9,13-14,18-19,35-43,45-49,51-52H2,1-5H3,(H2,88,107)(H,93,113)(H,94,117)(H,95,108)(H,96,109)(H,97,110)(H,98,112)(H,99,114)(H,100,111)(H,101,118)(H4,89,90,92)/t54-,65+,66+,67-,68+,69-,70?,71+,72+,73?/m1/s1
InChIKeyLDHUPZRDHUVQLJ-HPCWNSMYSA-N
MW1658.41 g/mol
LogP4.15
Rot. Bonds43

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-(dibutylcarbamoylamino)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-(dibutylcarbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide (PubChem CID 51041771) has the molecular formula C86H113ClN18O14 and a molecular weight of 1658.41 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-(dibutylcarbamoylamino)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-(dibutylcarbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide
PubChem CID51041771
Molecular FormulaC86H113ClN18O14
Molecular Weight1658.41 g/mol
Exact Mass1656.84
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-(dibutylcarbamoylamino)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(CCCC)CCCC)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/C86H113ClN18O14/c1-6-8-36-103(37-9-7-2)85(117)94-64-32-27-56(28-33-64)46-67(76(109)96-66(43-53(3)4)75(108)95-65(18-13-35-92-84(89)90)82(115)104-38-14-19-72(104)80(113)93-54(5)74(88)107)97-77(110)68(45-55-20-22-58(23-21-55)51-102-39-41-119-42-40-102)98-79(112)71(52-106)100-78(111)69(48-60-15-12-34-91-50-60)99-81(114)73(49-57-25-30-63(87)31-26-57)105-83(116)70(101-86(105)118)47-59-24-29-61-16-10-11-17-62(61)44-59/h10-12,15-17,20-34,44,50,53-54,65-73,106H,6-9,13-14,18-19,35-43,45-49,51-52H2,1-5H3,(H2,88,107)(H,93,113)(H,94,117)(H,95,108)(H,96,109)(H,97,110)(H,98,112)(H,99,114)(H,100,111)(H,101,118)(H4,89,90,92)/t54-,65+,66+,67-,68+,69-,70?,71+,72+,73?/m1/s1
InChIKeyLDHUPZRDHUVQLJ-HPCWNSMYSA-N
XLogP4.15
TPSA456.34 Ų
H-Bond Donors14
H-Bond Acceptors17
Rotatable Bonds43
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001658.41
LogP ≤ 54.15
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-(dibutylcarbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

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Acyline
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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
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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
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-(dibutylcarbamoylamino)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-(dibutylcarbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide (CID 51041771) 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-(dibutylcarbamoylamino)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-(dibutylcarbamoylamino)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-(dibutylcarbamoylamino)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(CCCC)CCCC)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-(dibutylcarbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide?
The InChIKey is LDHUPZRDHUVQLJ-HPCWNSMYSA-N. The full InChI is InChI=1S/C86H113ClN18O14/c1-6-8-36-103(37-9-7-2)85(117)94-64-32-27-56(28-33-64)46-67(76(109)96-66(43-53(3)4)75(108)95-65(18-13-35-92-84(89)90)82(115)104-38-14-19-72(104)80(113)93-54(5)74(88)107)97-77(110)68(45-55-20-22-58(23-21-55)51-102-39-41-119-42-40-102)98-79(112)71(52-106)100-78(111)69(48-60-15-12-34-91-50-60)99-81(114)73(49-57-25-30-63(87)31-26-57)105-83(116)70(101-86(105)118)47-59-24-29-61-16-10-11-17-62(61)44-59/h10-12,15-17,20-34,44,50,53-54,65-73,106H,6-9,13-14,18-19,35-43,45-49,51-52H2,1-5H3,(H2,88,107)(H,93,113)(H,94,117)(H,95,108)(H,96,109)(H,97,110)(H,98,112)(H,99,114)(H,100,111)(H,101,118)(H4,89,90,92)/t54-,65+,66+,67-,68+,69-,70?,71+,72+,73?/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-(dibutylcarbamoylamino)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-(dibutylcarbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1658.41 g/mol, XLogP of 4.15, 43 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-(dibutylcarbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 51041771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).