N-[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[4-(4-chlorophenyl)-3-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-2-oxobutyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]phenyl]morpholine-4-carboxamide

C83H105ClN18O15 — CID 51041768

IUPACN-[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[4-(4-chlorophenyl)-3-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-2-oxobutyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]phenyl]morpholine-4-carboxamide
SMILES[H]/N=C(/N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(NC(=O)N2CCOCC2)cc1)NC(=O)[C@H](Cc1ccc(CN2CCOCC2)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NCC(=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/C83H105ClN18O15/c1-50(2)39-64(74(107)93-62(12-7-29-89-81(86)87)79(112)101-30-8-13-69(101)78(111)91-51(3)72(85)105)94-75(108)65(42-53-21-26-61(27-22-53)92-82(114)100-33-37-117-38-34-100)95-76(109)66(41-52-14-16-55(17-15-52)48-99-31-35-116-36-32-99)96-77(110)68(49-103)97-73(106)63(44-57-9-6-28-88-46-57)90-47-71(104)70(45-54-19-24-60(84)25-20-54)102-80(113)67(98-83(102)115)43-56-18-23-58-10-4-5-11-59(58)40-56/h4-6,9-11,14-28,40,46,50-51,62-70,90,103H,7-8,12-13,29-39,41-45,47-49H2,1-3H3,(H2,85,105)(H,91,111)(H,92,114)(H,93,107)(H,94,108)(H,95,109)(H,96,110)(H,97,106)(H,98,115)(H4,86,87,89)/t51-,62+,63-,64+,65-,66+,67?,68+,69+,70?/m1/s1
InChIKeyTYCKUXGEZKIHRN-VJNXILPISA-N
MW1630.32 g/mol
LogP1.62
Rot. Bonds39

About N-[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[4-(4-chlorophenyl)-3-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-2-oxobutyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]phenyl]morpholine-4-carboxamide

N-[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[4-(4-chlorophenyl)-3-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-2-oxobutyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]phenyl]morpholine-4-carboxamide (PubChem CID 51041768) has the molecular formula C83H105ClN18O15 and a molecular weight of 1630.32 g/mol. Its IUPAC name is N-[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[4-(4-chlorophenyl)-3-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-2-oxobutyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]phenyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[4-(4-chlorophenyl)-3-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-2-oxobutyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]phenyl]morpholine-4-carboxamide
PubChem CID51041768
Molecular FormulaC83H105ClN18O15
Molecular Weight1630.32 g/mol
Exact Mass1628.77
IUPAC NameN-[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[4-(4-chlorophenyl)-3-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-2-oxobutyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]phenyl]morpholine-4-carboxamide
SMILES[H]/N=C(/N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(NC(=O)N2CCOCC2)cc1)NC(=O)[C@H](Cc1ccc(CN2CCOCC2)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NCC(=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/C83H105ClN18O15/c1-50(2)39-64(74(107)93-62(12-7-29-89-81(86)87)79(112)101-30-8-13-69(101)78(111)91-51(3)72(85)105)94-75(108)65(42-53-21-26-61(27-22-53)92-82(114)100-33-37-117-38-34-100)95-76(109)66(41-52-14-16-55(17-15-52)48-99-31-35-116-36-32-99)96-77(110)68(49-103)97-73(106)63(44-57-9-6-28-88-46-57)90-47-71(104)70(45-54-19-24-60(84)25-20-54)102-80(113)67(98-83(102)115)43-56-18-23-58-10-4-5-11-59(58)40-56/h4-6,9-11,14-28,40,46,50-51,62-70,90,103H,7-8,12-13,29-39,41-45,47-49H2,1-3H3,(H2,85,105)(H,91,111)(H,92,114)(H,93,107)(H,94,108)(H,95,109)(H,96,110)(H,97,106)(H,98,115)(H4,86,87,89)/t51-,62+,63-,64+,65-,66+,67?,68+,69+,70?/m1/s1
InChIKeyTYCKUXGEZKIHRN-VJNXILPISA-N
XLogP1.62
TPSA465.57 Ų
H-Bond Donors14
H-Bond Acceptors19
Rotatable Bonds39
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001630.32
LogP ≤ 51.62
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1019

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 N-[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[4-(4-chlorophenyl)-3-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-2-oxobutyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]phenyl]morpholine-4-carboxamide with MolForge

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Related Compounds

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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 N-[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[4-(4-chlorophenyl)-3-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-2-oxobutyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]phenyl]morpholine-4-carboxamide?
The IUPAC name of N-[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[4-(4-chlorophenyl)-3-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-2-oxobutyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]phenyl]morpholine-4-carboxamide (CID 51041768) is N-[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[4-(4-chlorophenyl)-3-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-2-oxobutyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]phenyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[4-(4-chlorophenyl)-3-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-2-oxobutyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]phenyl]morpholine-4-carboxamide?
The canonical SMILES for N-[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[4-(4-chlorophenyl)-3-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-2-oxobutyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]phenyl]morpholine-4-carboxamide is [H]/N=C(/N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(NC(=O)N2CCOCC2)cc1)NC(=O)[C@H](Cc1ccc(CN2CCOCC2)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NCC(=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 N-[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[4-(4-chlorophenyl)-3-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-2-oxobutyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]phenyl]morpholine-4-carboxamide?
The InChIKey is TYCKUXGEZKIHRN-VJNXILPISA-N. The full InChI is InChI=1S/C83H105ClN18O15/c1-50(2)39-64(74(107)93-62(12-7-29-89-81(86)87)79(112)101-30-8-13-69(101)78(111)91-51(3)72(85)105)94-75(108)65(42-53-21-26-61(27-22-53)92-82(114)100-33-37-117-38-34-100)95-76(109)66(41-52-14-16-55(17-15-52)48-99-31-35-116-36-32-99)96-77(110)68(49-103)97-73(106)63(44-57-9-6-28-88-46-57)90-47-71(104)70(45-54-19-24-60(84)25-20-54)102-80(113)67(98-83(102)115)43-56-18-23-58-10-4-5-11-59(58)40-56/h4-6,9-11,14-28,40,46,50-51,62-70,90,103H,7-8,12-13,29-39,41-45,47-49H2,1-3H3,(H2,85,105)(H,91,111)(H,92,114)(H,93,107)(H,94,108)(H,95,109)(H,96,110)(H,97,106)(H,98,115)(H4,86,87,89)/t51-,62+,63-,64+,65-,66+,67?,68+,69+,70?/m1/s1.
What are the key properties of N-[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[4-(4-chlorophenyl)-3-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-2-oxobutyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]phenyl]morpholine-4-carboxamide?
N-[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[4-(4-chlorophenyl)-3-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-2-oxobutyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]phenyl]morpholine-4-carboxamide has a molecular weight of 1630.32 g/mol, XLogP of 1.62, 39 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[4-(4-chlorophenyl)-3-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-2-oxobutyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]phenyl]morpholine-4-carboxamide is sourced from PubChem (CID 51041768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).