(2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-[4-[2-(pyrrolidine-2-carbonylamino)ethylcarbamoylamino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]pyrrolidine-2-carboxamide

C88H118ClN19O15 — CID 71478666

IUPAC(2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-[4-[2-(pyrrolidine-2-carbonylamino)ethylcarbamoylamino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(NC(=O)NCCNC(=O)C2CCCN2)cc1)NC(=O)[C@H](Cc1ccc(CN2CCOCC2)cc1)NC(=O)[C@H](CO)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/C88H118ClN19O15/c1-53(2)43-68(78(112)99-67(16-8-9-34-93-54(3)4)86(120)108-38-12-18-75(108)85(119)97-55(5)76(90)110)100-79(113)70(47-58-26-31-65(32-27-58)98-88(122)96-37-36-95-77(111)66-17-11-35-94-66)101-81(115)71(45-56-19-21-59(22-20-56)51-107-39-41-123-42-40-107)104-84(118)74(52-109)105-82(116)72(49-61-13-10-33-92-50-61)103-80(114)69(46-57-24-29-64(89)30-25-57)102-83(117)73(106-87(91)121)48-60-23-28-62-14-6-7-15-63(62)44-60/h6-7,10,13-15,19-33,44,50,53-55,66-75,93-94,109H,8-9,11-12,16-18,34-43,45-49,51-52H2,1-5H3,(H2,90,110)(H,95,111)(H,97,119)(H,99,112)(H,100,113)(H,101,115)(H,102,117)(H,103,114)(H,104,118)(H,105,116)(H3,91,106,121)(H2,96,98,122)/t55-,66?,67+,68+,69-,70-,71+,72-,73-,74+,75+/m1/s1
InChIKeyFUAFNVXCUVMGNL-WPDJDIEISA-N
MW1717.48 g/mol
LogP1.84
Rot. Bonds45

About (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-[4-[2-(pyrrolidine-2-carbonylamino)ethylcarbamoylamino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-[4-[2-(pyrrolidine-2-carbonylamino)ethylcarbamoylamino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]pyrrolidine-2-carboxamide (PubChem CID 71478666) has the molecular formula C88H118ClN19O15 and a molecular weight of 1717.48 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-[4-[2-(pyrrolidine-2-carbonylamino)ethylcarbamoylamino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-[4-[2-(pyrrolidine-2-carbonylamino)ethylcarbamoylamino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]pyrrolidine-2-carboxamide
PubChem CID71478666
Molecular FormulaC88H118ClN19O15
Molecular Weight1717.48 g/mol
Exact Mass1715.87
IUPAC Name(2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-[4-[2-(pyrrolidine-2-carbonylamino)ethylcarbamoylamino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(NC(=O)NCCNC(=O)C2CCCN2)cc1)NC(=O)[C@H](Cc1ccc(CN2CCOCC2)cc1)NC(=O)[C@H](CO)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/C88H118ClN19O15/c1-53(2)43-68(78(112)99-67(16-8-9-34-93-54(3)4)86(120)108-38-12-18-75(108)85(119)97-55(5)76(90)110)100-79(113)70(47-58-26-31-65(32-27-58)98-88(122)96-37-36-95-77(111)66-17-11-35-94-66)101-81(115)71(45-56-19-21-59(22-20-56)51-107-39-41-123-42-40-107)104-84(118)74(52-109)105-82(116)72(49-61-13-10-33-92-50-61)103-80(114)69(46-57-24-29-64(89)30-25-57)102-83(117)73(106-87(91)121)48-60-23-28-62-14-6-7-15-63(62)44-60/h6-7,10,13-15,19-33,44,50,53-55,66-75,93-94,109H,8-9,11-12,16-18,34-43,45-49,51-52H2,1-5H3,(H2,90,110)(H,95,111)(H,97,119)(H,99,112)(H,100,113)(H,101,115)(H,102,117)(H,103,114)(H,104,118)(H,105,116)(H3,91,106,121)(H2,96,98,122)/t55-,66?,67+,68+,69-,70-,71+,72-,73-,74+,75+/m1/s1
InChIKeyFUAFNVXCUVMGNL-WPDJDIEISA-N
XLogP1.84
TPSA491.20 Ų
H-Bond Donors17
H-Bond Acceptors19
Rotatable Bonds45
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001717.48
LogP ≤ 51.84
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-[4-[2-(pyrrolidine-2-carbonylamino)ethylcarbamoylamino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

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CID 16136245
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CID 16137348
Iturelix
CID 16130938
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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-[4-[2-(pyrrolidine-2-carbonylamino)ethylcarbamoylamino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-[4-[2-(pyrrolidine-2-carbonylamino)ethylcarbamoylamino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]pyrrolidine-2-carboxamide (CID 71478666) is (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-[4-[2-(pyrrolidine-2-carbonylamino)ethylcarbamoylamino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-[4-[2-(pyrrolidine-2-carbonylamino)ethylcarbamoylamino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-[4-[2-(pyrrolidine-2-carbonylamino)ethylcarbamoylamino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]pyrrolidine-2-carboxamide is CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(NC(=O)NCCNC(=O)C2CCCN2)cc1)NC(=O)[C@H](Cc1ccc(CN2CCOCC2)cc1)NC(=O)[C@H](CO)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)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-[4-[2-(pyrrolidine-2-carbonylamino)ethylcarbamoylamino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]pyrrolidine-2-carboxamide?
The InChIKey is FUAFNVXCUVMGNL-WPDJDIEISA-N. The full InChI is InChI=1S/C88H118ClN19O15/c1-53(2)43-68(78(112)99-67(16-8-9-34-93-54(3)4)86(120)108-38-12-18-75(108)85(119)97-55(5)76(90)110)100-79(113)70(47-58-26-31-65(32-27-58)98-88(122)96-37-36-95-77(111)66-17-11-35-94-66)101-81(115)71(45-56-19-21-59(22-20-56)51-107-39-41-123-42-40-107)104-84(118)74(52-109)105-82(116)72(49-61-13-10-33-92-50-61)103-80(114)69(46-57-24-29-64(89)30-25-57)102-83(117)73(106-87(91)121)48-60-23-28-62-14-6-7-15-63(62)44-60/h6-7,10,13-15,19-33,44,50,53-55,66-75,93-94,109H,8-9,11-12,16-18,34-43,45-49,51-52H2,1-5H3,(H2,90,110)(H,95,111)(H,97,119)(H,99,112)(H,100,113)(H,101,115)(H,102,117)(H,103,114)(H,104,118)(H,105,116)(H3,91,106,121)(H2,96,98,122)/t55-,66?,67+,68+,69-,70-,71+,72-,73-,74+,75+/m1/s1.
What are the key properties of (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-[4-[2-(pyrrolidine-2-carbonylamino)ethylcarbamoylamino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-[4-[2-(pyrrolidine-2-carbonylamino)ethylcarbamoylamino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1717.48 g/mol, XLogP of 1.84, 45 rotatable bonds, 17 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-[4-[2-(pyrrolidine-2-carbonylamino)ethylcarbamoylamino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71478666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).