(2S)-2-[[(2S,4S)-4-[[4-[(2S)-2-[[(2S)-2-[[(2S,4S)-4-[[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methoxy-3-oxopropyl]benzoyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid

C88H114N12O19 — CID 90141156

IUPAC(2S)-2-[[(2S,4S)-4-[[4-[(2S)-2-[[(2S)-2-[[(2S,4S)-4-[[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methoxy-3-oxopropyl]benzoyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid
SMILESCOC(=O)[C@H](Cc1ccc(C(=O)N[C@H]2C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)O)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C2)cc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(C[C@H](N)C(=O)OC)cc2)CN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C88H114N12O19/c1-49(97(15)83(114)118-87(9,10)11)71(101)95-69(85(3,4)5)78(108)99-47-61(90-73(103)57-35-27-51(28-36-57)41-63(89)81(112)116-17)45-67(99)76(106)92-64(43-53-31-33-55-23-19-21-25-59(55)39-53)75(105)94-66(82(113)117-18)42-52-29-37-58(38-30-52)74(104)91-62-46-68(77(107)93-65(80(110)111)44-54-32-34-56-24-20-22-26-60(56)40-54)100(48-62)79(109)70(86(6,7)8)96-72(102)50(2)98(16)84(115)119-88(12,13)14/h19-40,49-50,61-70H,41-48,89H2,1-18H3,(H,90,103)(H,91,104)(H,92,106)(H,93,107)(H,94,105)(H,95,101)(H,96,102)(H,110,111)/t49-,50-,61-,62-,63-,64-,65-,66-,67-,68-,69+,70+/m0/s1
InChIKeyYEUBGWWTOFPTGR-IYXYCWAHSA-N
MW1643.94 g/mol
LogP6.45
Rot. Bonds29

About (2S)-2-[[(2S,4S)-4-[[4-[(2S)-2-[[(2S)-2-[[(2S,4S)-4-[[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methoxy-3-oxopropyl]benzoyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid

(2S)-2-[[(2S,4S)-4-[[4-[(2S)-2-[[(2S)-2-[[(2S,4S)-4-[[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methoxy-3-oxopropyl]benzoyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid (PubChem CID 90141156) has the molecular formula C88H114N12O19 and a molecular weight of 1643.94 g/mol. Its IUPAC name is (2S)-2-[[(2S,4S)-4-[[4-[(2S)-2-[[(2S)-2-[[(2S,4S)-4-[[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methoxy-3-oxopropyl]benzoyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,4S)-4-[[4-[(2S)-2-[[(2S)-2-[[(2S,4S)-4-[[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methoxy-3-oxopropyl]benzoyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid
PubChem CID90141156
Molecular FormulaC88H114N12O19
Molecular Weight1643.94 g/mol
Exact Mass1642.83
IUPAC Name(2S)-2-[[(2S,4S)-4-[[4-[(2S)-2-[[(2S)-2-[[(2S,4S)-4-[[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methoxy-3-oxopropyl]benzoyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid
SMILESCOC(=O)[C@H](Cc1ccc(C(=O)N[C@H]2C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)O)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C2)cc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(C[C@H](N)C(=O)OC)cc2)CN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C88H114N12O19/c1-49(97(15)83(114)118-87(9,10)11)71(101)95-69(85(3,4)5)78(108)99-47-61(90-73(103)57-35-27-51(28-36-57)41-63(89)81(112)116-17)45-67(99)76(106)92-64(43-53-31-33-55-23-19-21-25-59(55)39-53)75(105)94-66(82(113)117-18)42-52-29-37-58(38-30-52)74(104)91-62-46-68(77(107)93-65(80(110)111)44-54-32-34-56-24-20-22-26-60(56)40-54)100(48-62)79(109)70(86(6,7)8)96-72(102)50(2)98(16)84(115)119-88(12,13)14/h19-40,49-50,61-70H,41-48,89H2,1-18H3,(H,90,103)(H,91,104)(H,92,106)(H,93,107)(H,94,105)(H,95,101)(H,96,102)(H,110,111)/t49-,50-,61-,62-,63-,64-,65-,66-,67-,68-,69+,70+/m0/s1
InChIKeyYEUBGWWTOFPTGR-IYXYCWAHSA-N
XLogP6.45
TPSA419.32 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds29
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001643.94
LogP ≤ 56.45
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S,4S)-4-[[4-[(2S)-2-[[(2S)-2-[[(2S,4S)-4-[[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methoxy-3-oxopropyl]benzoyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,4S)-4-[[4-[(2S)-2-[[(2S)-2-[[(2S,4S)-4-[[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methoxy-3-oxopropyl]benzoyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S,4S)-4-[[4-[(2S)-2-[[(2S)-2-[[(2S,4S)-4-[[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methoxy-3-oxopropyl]benzoyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid (CID 90141156) is (2S)-2-[[(2S,4S)-4-[[4-[(2S)-2-[[(2S)-2-[[(2S,4S)-4-[[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methoxy-3-oxopropyl]benzoyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,4S)-4-[[4-[(2S)-2-[[(2S)-2-[[(2S,4S)-4-[[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methoxy-3-oxopropyl]benzoyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S,4S)-4-[[4-[(2S)-2-[[(2S)-2-[[(2S,4S)-4-[[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methoxy-3-oxopropyl]benzoyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid is COC(=O)[C@H](Cc1ccc(C(=O)N[C@H]2C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)O)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C2)cc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(C[C@H](N)C(=O)OC)cc2)CN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of (2S)-2-[[(2S,4S)-4-[[4-[(2S)-2-[[(2S)-2-[[(2S,4S)-4-[[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methoxy-3-oxopropyl]benzoyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid?
The InChIKey is YEUBGWWTOFPTGR-IYXYCWAHSA-N. The full InChI is InChI=1S/C88H114N12O19/c1-49(97(15)83(114)118-87(9,10)11)71(101)95-69(85(3,4)5)78(108)99-47-61(90-73(103)57-35-27-51(28-36-57)41-63(89)81(112)116-17)45-67(99)76(106)92-64(43-53-31-33-55-23-19-21-25-59(55)39-53)75(105)94-66(82(113)117-18)42-52-29-37-58(38-30-52)74(104)91-62-46-68(77(107)93-65(80(110)111)44-54-32-34-56-24-20-22-26-60(56)40-54)100(48-62)79(109)70(86(6,7)8)96-72(102)50(2)98(16)84(115)119-88(12,13)14/h19-40,49-50,61-70H,41-48,89H2,1-18H3,(H,90,103)(H,91,104)(H,92,106)(H,93,107)(H,94,105)(H,95,101)(H,96,102)(H,110,111)/t49-,50-,61-,62-,63-,64-,65-,66-,67-,68-,69+,70+/m0/s1.
What are the key properties of (2S)-2-[[(2S,4S)-4-[[4-[(2S)-2-[[(2S)-2-[[(2S,4S)-4-[[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methoxy-3-oxopropyl]benzoyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid?
(2S)-2-[[(2S,4S)-4-[[4-[(2S)-2-[[(2S)-2-[[(2S,4S)-4-[[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methoxy-3-oxopropyl]benzoyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid has a molecular weight of 1643.94 g/mol, XLogP of 6.45, 29 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,4S)-4-[[4-[(2S)-2-[[(2S)-2-[[(2S,4S)-4-[[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methoxy-3-oxopropyl]benzoyl]amino]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid is sourced from PubChem (CID 90141156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).