3-[2-[[4-[N-[1-[(2S)-2-amino-3-methylbutanoyl]oxyethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[[2-[(E)-2-[4-[2-carboxy-6-(cyclopropylmethylcarbamoyl)-3-pyridinyl]-2-methoxy-5-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]ethenyl]cyclopropyl]methylcarbamoyl]pyridine-2-carboxylic acid

C71H75N11O18 — CID 134479777

IUPAC3-[2-[[4-[N-[1-[(2S)-2-amino-3-methylbutanoyl]oxyethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[[2-[(E)-2-[4-[2-carboxy-6-(cyclopropylmethylcarbamoyl)-3-pyridinyl]-2-methoxy-5-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]ethenyl]cyclopropyl]methylcarbamoyl]pyridine-2-carboxylic acid
SMILES[H]/N=C(\NC(=O)OC(C)OC(=O)C(C)C)c1ccc(NC(=O)c2cc(/C=C/C3CC3CNC(=O)c3ccc(-c4cc(OC)c(C=C)cc4C(=O)Nc4ccc(/C(=N\[H])NC(=O)OC(C)OC(=O)[C@@H](N)C(C)C)cc4)c(C(=O)O)n3)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)O)cc1
InChIInChI=1S/C71H75N11O18/c1-10-39-28-51(62(83)77-45-19-15-41(16-20-45)61(74)82-71(94)100-37(7)98-69(92)57(72)34(2)3)49(30-55(39)95-8)47-24-26-54(80-58(47)66(87)88)65(86)76-33-44-27-42(44)13-14-43-29-52(50(31-56(43)96-9)48-23-25-53(79-59(48)67(89)90)64(85)75-32-38-11-12-38)63(84)78-46-21-17-40(18-22-46)60(73)81-70(93)99-36(6)97-68(91)35(4)5/h10,13-26,28-31,34-38,42,44,57H,1,11-12,27,32-33,72H2,2-9H3,(H,75,85)(H,76,86)(H,77,83)(H,78,84)(H,87,88)(H,89,90)(H2,73,81,93)(H2,74,82,94)/b14-13+/t36?,37?,42?,44?,57-/m0/s1
InChIKeyQWVKEQNLQSOOMO-BHITTWPGSA-N
MW1370.44 g/mol
LogP9.11
Rot. Bonds28

About 3-[2-[[4-[N-[1-[(2S)-2-amino-3-methylbutanoyl]oxyethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[[2-[(E)-2-[4-[2-carboxy-6-(cyclopropylmethylcarbamoyl)-3-pyridinyl]-2-methoxy-5-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]ethenyl]cyclopropyl]methylcarbamoyl]pyridine-2-carboxylic acid

3-[2-[[4-[N-[1-[(2S)-2-amino-3-methylbutanoyl]oxyethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[[2-[(E)-2-[4-[2-carboxy-6-(cyclopropylmethylcarbamoyl)-3-pyridinyl]-2-methoxy-5-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]ethenyl]cyclopropyl]methylcarbamoyl]pyridine-2-carboxylic acid (PubChem CID 134479777) has the molecular formula C71H75N11O18 and a molecular weight of 1370.44 g/mol. Its IUPAC name is 3-[2-[[4-[N-[1-[(2S)-2-amino-3-methylbutanoyl]oxyethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[[2-[(E)-2-[4-[2-carboxy-6-(cyclopropylmethylcarbamoyl)-3-pyridinyl]-2-methoxy-5-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]ethenyl]cyclopropyl]methylcarbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-[[4-[N-[1-[(2S)-2-amino-3-methylbutanoyl]oxyethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[[2-[(E)-2-[4-[2-carboxy-6-(cyclopropylmethylcarbamoyl)-3-pyridinyl]-2-methoxy-5-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]ethenyl]cyclopropyl]methylcarbamoyl]pyridine-2-carboxylic acid
PubChem CID134479777
Molecular FormulaC71H75N11O18
Molecular Weight1370.44 g/mol
Exact Mass1369.53
IUPAC Name3-[2-[[4-[N-[1-[(2S)-2-amino-3-methylbutanoyl]oxyethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[[2-[(E)-2-[4-[2-carboxy-6-(cyclopropylmethylcarbamoyl)-3-pyridinyl]-2-methoxy-5-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]ethenyl]cyclopropyl]methylcarbamoyl]pyridine-2-carboxylic acid
SMILES[H]/N=C(\NC(=O)OC(C)OC(=O)C(C)C)c1ccc(NC(=O)c2cc(/C=C/C3CC3CNC(=O)c3ccc(-c4cc(OC)c(C=C)cc4C(=O)Nc4ccc(/C(=N\[H])NC(=O)OC(C)OC(=O)[C@@H](N)C(C)C)cc4)c(C(=O)O)n3)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)O)cc1
InChIInChI=1S/C71H75N11O18/c1-10-39-28-51(62(83)77-45-19-15-41(16-20-45)61(74)82-71(94)100-37(7)98-69(92)57(72)34(2)3)49(30-55(39)95-8)47-24-26-54(80-58(47)66(87)88)65(86)76-33-44-27-42(44)13-14-43-29-52(50(31-56(43)96-9)48-23-25-53(79-59(48)67(89)90)64(85)75-32-38-11-12-38)63(84)78-46-21-17-40(18-22-46)60(73)81-70(93)99-36(6)97-68(91)35(4)5/h10,13-26,28-31,34-38,42,44,57H,1,11-12,27,32-33,72H2,2-9H3,(H,75,85)(H,76,86)(H,77,83)(H,78,84)(H,87,88)(H,89,90)(H2,73,81,93)(H2,74,82,94)/b14-13+/t36?,37?,42?,44?,57-/m0/s1
InChIKeyQWVKEQNLQSOOMO-BHITTWPGSA-N
XLogP9.11
TPSA438.22 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001370.44
LogP ≤ 59.11
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[N-[1-[(2S)-2-amino-3-methylbutanoyl]oxyethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[[2-[(E)-2-[4-[2-carboxy-6-(cyclopropylmethylcarbamoyl)-3-pyridinyl]-2-methoxy-5-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]ethenyl]cyclopropyl]methylcarbamoyl]pyridine-2-carboxylic acid?
The IUPAC name of 3-[2-[[4-[N-[1-[(2S)-2-amino-3-methylbutanoyl]oxyethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[[2-[(E)-2-[4-[2-carboxy-6-(cyclopropylmethylcarbamoyl)-3-pyridinyl]-2-methoxy-5-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]ethenyl]cyclopropyl]methylcarbamoyl]pyridine-2-carboxylic acid (CID 134479777) is 3-[2-[[4-[N-[1-[(2S)-2-amino-3-methylbutanoyl]oxyethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[[2-[(E)-2-[4-[2-carboxy-6-(cyclopropylmethylcarbamoyl)-3-pyridinyl]-2-methoxy-5-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]ethenyl]cyclopropyl]methylcarbamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[2-[[4-[N-[1-[(2S)-2-amino-3-methylbutanoyl]oxyethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[[2-[(E)-2-[4-[2-carboxy-6-(cyclopropylmethylcarbamoyl)-3-pyridinyl]-2-methoxy-5-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]ethenyl]cyclopropyl]methylcarbamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[2-[[4-[N-[1-[(2S)-2-amino-3-methylbutanoyl]oxyethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[[2-[(E)-2-[4-[2-carboxy-6-(cyclopropylmethylcarbamoyl)-3-pyridinyl]-2-methoxy-5-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]ethenyl]cyclopropyl]methylcarbamoyl]pyridine-2-carboxylic acid is [H]/N=C(\NC(=O)OC(C)OC(=O)C(C)C)c1ccc(NC(=O)c2cc(/C=C/C3CC3CNC(=O)c3ccc(-c4cc(OC)c(C=C)cc4C(=O)Nc4ccc(/C(=N\[H])NC(=O)OC(C)OC(=O)[C@@H](N)C(C)C)cc4)c(C(=O)O)n3)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)O)cc1.
What is the InChIKey of 3-[2-[[4-[N-[1-[(2S)-2-amino-3-methylbutanoyl]oxyethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[[2-[(E)-2-[4-[2-carboxy-6-(cyclopropylmethylcarbamoyl)-3-pyridinyl]-2-methoxy-5-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]ethenyl]cyclopropyl]methylcarbamoyl]pyridine-2-carboxylic acid?
The InChIKey is QWVKEQNLQSOOMO-BHITTWPGSA-N. The full InChI is InChI=1S/C71H75N11O18/c1-10-39-28-51(62(83)77-45-19-15-41(16-20-45)61(74)82-71(94)100-37(7)98-69(92)57(72)34(2)3)49(30-55(39)95-8)47-24-26-54(80-58(47)66(87)88)65(86)76-33-44-27-42(44)13-14-43-29-52(50(31-56(43)96-9)48-23-25-53(79-59(48)67(89)90)64(85)75-32-38-11-12-38)63(84)78-46-21-17-40(18-22-46)60(73)81-70(93)99-36(6)97-68(91)35(4)5/h10,13-26,28-31,34-38,42,44,57H,1,11-12,27,32-33,72H2,2-9H3,(H,75,85)(H,76,86)(H,77,83)(H,78,84)(H,87,88)(H,89,90)(H2,73,81,93)(H2,74,82,94)/b14-13+/t36?,37?,42?,44?,57-/m0/s1.
What are the key properties of 3-[2-[[4-[N-[1-[(2S)-2-amino-3-methylbutanoyl]oxyethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[[2-[(E)-2-[4-[2-carboxy-6-(cyclopropylmethylcarbamoyl)-3-pyridinyl]-2-methoxy-5-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]ethenyl]cyclopropyl]methylcarbamoyl]pyridine-2-carboxylic acid?
3-[2-[[4-[N-[1-[(2S)-2-amino-3-methylbutanoyl]oxyethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[[2-[(E)-2-[4-[2-carboxy-6-(cyclopropylmethylcarbamoyl)-3-pyridinyl]-2-methoxy-5-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]ethenyl]cyclopropyl]methylcarbamoyl]pyridine-2-carboxylic acid has a molecular weight of 1370.44 g/mol, XLogP of 9.11, 28 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-[N-[1-[(2S)-2-amino-3-methylbutanoyl]oxyethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[[2-[(E)-2-[4-[2-carboxy-6-(cyclopropylmethylcarbamoyl)-3-pyridinyl]-2-methoxy-5-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]ethenyl]cyclopropyl]methylcarbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 134479777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).