[(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-[[2-[(E)-2-[5-[(4-carbamimidoylphenyl)carbamoyl]-4-[6-(cyclopropylmethylcarbamoyl)-2-octadecoxycarbonyl-3-pyridinyl]-2-methoxyphenyl]ethenyl]cyclopropyl]methylcarbamoyl]-3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate

C80H99N11O12 — CID 134479649

IUPAC[(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-[[2-[(E)-2-[5-[(4-carbamimidoylphenyl)carbamoyl]-4-[6-(cyclopropylmethylcarbamoyl)-2-octadecoxycarbonyl-3-pyridinyl]-2-methoxyphenyl]ethenyl]cyclopropyl]methylcarbamoyl]-3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(/C=C/C3CC3CNC(=O)c3ccc(-c4cc(OC)c(C=C)cc4C(=O)Nc4ccc(/C(N)=N/[H])cc4)c(C(=O)OCOC(=O)[C@@H](N)C(C)C)n3)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCCCCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C80H99N11O12/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40-101-79(97)70-59(36-38-65(90-70)76(94)86-46-50-24-25-50)62-45-68(100-6)55(43-64(62)75(93)89-58-34-30-53(31-35-58)73(84)85)27-26-54-41-56(54)47-87-77(95)66-39-37-60(71(91-66)80(98)103-48-102-78(96)69(81)49(3)4)61-44-67(99-5)51(8-2)42-63(61)74(92)88-57-32-28-52(29-33-57)72(82)83/h8,26-39,42-45,49-50,54,56,69H,2,7,9-25,40-41,46-48,81H2,1,3-6H3,(H3,82,83)(H3,84,85)(H,86,94)(H,87,95)(H,88,92)(H,89,93)/b27-26+/t54?,56?,69-/m0/s1
InChIKeyDYNPPIGBLDLZSN-NRMIOMLKSA-N
MW1406.74 g/mol
LogP13.82
Rot. Bonds42

About [(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-[[2-[(E)-2-[5-[(4-carbamimidoylphenyl)carbamoyl]-4-[6-(cyclopropylmethylcarbamoyl)-2-octadecoxycarbonyl-3-pyridinyl]-2-methoxyphenyl]ethenyl]cyclopropyl]methylcarbamoyl]-3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate

[(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-[[2-[(E)-2-[5-[(4-carbamimidoylphenyl)carbamoyl]-4-[6-(cyclopropylmethylcarbamoyl)-2-octadecoxycarbonyl-3-pyridinyl]-2-methoxyphenyl]ethenyl]cyclopropyl]methylcarbamoyl]-3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate (PubChem CID 134479649) has the molecular formula C80H99N11O12 and a molecular weight of 1406.74 g/mol. Its IUPAC name is [(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-[[2-[(E)-2-[5-[(4-carbamimidoylphenyl)carbamoyl]-4-[6-(cyclopropylmethylcarbamoyl)-2-octadecoxycarbonyl-3-pyridinyl]-2-methoxyphenyl]ethenyl]cyclopropyl]methylcarbamoyl]-3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-[[2-[(E)-2-[5-[(4-carbamimidoylphenyl)carbamoyl]-4-[6-(cyclopropylmethylcarbamoyl)-2-octadecoxycarbonyl-3-pyridinyl]-2-methoxyphenyl]ethenyl]cyclopropyl]methylcarbamoyl]-3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate
PubChem CID134479649
Molecular FormulaC80H99N11O12
Molecular Weight1406.74 g/mol
Exact Mass1405.75
IUPAC Name[(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-[[2-[(E)-2-[5-[(4-carbamimidoylphenyl)carbamoyl]-4-[6-(cyclopropylmethylcarbamoyl)-2-octadecoxycarbonyl-3-pyridinyl]-2-methoxyphenyl]ethenyl]cyclopropyl]methylcarbamoyl]-3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(/C=C/C3CC3CNC(=O)c3ccc(-c4cc(OC)c(C=C)cc4C(=O)Nc4ccc(/C(N)=N/[H])cc4)c(C(=O)OCOC(=O)[C@@H](N)C(C)C)n3)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCCCCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C80H99N11O12/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40-101-79(97)70-59(36-38-65(90-70)76(94)86-46-50-24-25-50)62-45-68(100-6)55(43-64(62)75(93)89-58-34-30-53(31-35-58)73(84)85)27-26-54-41-56(54)47-87-77(95)66-39-37-60(71(91-66)80(98)103-48-102-78(96)69(81)49(3)4)61-44-67(99-5)51(8-2)42-63(61)74(92)88-57-32-28-52(29-33-57)72(82)83/h8,26-39,42-45,49-50,54,56,69H,2,7,9-25,40-41,46-48,81H2,1,3-6H3,(H3,82,83)(H3,84,85)(H,86,94)(H,87,95)(H,88,92)(H,89,93)/b27-26+/t54?,56?,69-/m0/s1
InChIKeyDYNPPIGBLDLZSN-NRMIOMLKSA-N
XLogP13.82
TPSA365.30 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds42
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001406.74
LogP ≤ 513.82
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-[[2-[(E)-2-[5-[(4-carbamimidoylphenyl)carbamoyl]-4-[6-(cyclopropylmethylcarbamoyl)-2-octadecoxycarbonyl-3-pyridinyl]-2-methoxyphenyl]ethenyl]cyclopropyl]methylcarbamoyl]-3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate?
The IUPAC name of [(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-[[2-[(E)-2-[5-[(4-carbamimidoylphenyl)carbamoyl]-4-[6-(cyclopropylmethylcarbamoyl)-2-octadecoxycarbonyl-3-pyridinyl]-2-methoxyphenyl]ethenyl]cyclopropyl]methylcarbamoyl]-3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate (CID 134479649) is [(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-[[2-[(E)-2-[5-[(4-carbamimidoylphenyl)carbamoyl]-4-[6-(cyclopropylmethylcarbamoyl)-2-octadecoxycarbonyl-3-pyridinyl]-2-methoxyphenyl]ethenyl]cyclopropyl]methylcarbamoyl]-3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate.
What is the SMILES notation for [(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-[[2-[(E)-2-[5-[(4-carbamimidoylphenyl)carbamoyl]-4-[6-(cyclopropylmethylcarbamoyl)-2-octadecoxycarbonyl-3-pyridinyl]-2-methoxyphenyl]ethenyl]cyclopropyl]methylcarbamoyl]-3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate?
The canonical SMILES for [(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-[[2-[(E)-2-[5-[(4-carbamimidoylphenyl)carbamoyl]-4-[6-(cyclopropylmethylcarbamoyl)-2-octadecoxycarbonyl-3-pyridinyl]-2-methoxyphenyl]ethenyl]cyclopropyl]methylcarbamoyl]-3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate is [H]/N=C(\N)c1ccc(NC(=O)c2cc(/C=C/C3CC3CNC(=O)c3ccc(-c4cc(OC)c(C=C)cc4C(=O)Nc4ccc(/C(N)=N/[H])cc4)c(C(=O)OCOC(=O)[C@@H](N)C(C)C)n3)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCCCCCCCCCCCCCCCCCC)cc1.
What is the InChIKey of [(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-[[2-[(E)-2-[5-[(4-carbamimidoylphenyl)carbamoyl]-4-[6-(cyclopropylmethylcarbamoyl)-2-octadecoxycarbonyl-3-pyridinyl]-2-methoxyphenyl]ethenyl]cyclopropyl]methylcarbamoyl]-3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate?
The InChIKey is DYNPPIGBLDLZSN-NRMIOMLKSA-N. The full InChI is InChI=1S/C80H99N11O12/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40-101-79(97)70-59(36-38-65(90-70)76(94)86-46-50-24-25-50)62-45-68(100-6)55(43-64(62)75(93)89-58-34-30-53(31-35-58)73(84)85)27-26-54-41-56(54)47-87-77(95)66-39-37-60(71(91-66)80(98)103-48-102-78(96)69(81)49(3)4)61-44-67(99-5)51(8-2)42-63(61)74(92)88-57-32-28-52(29-33-57)72(82)83/h8,26-39,42-45,49-50,54,56,69H,2,7,9-25,40-41,46-48,81H2,1,3-6H3,(H3,82,83)(H3,84,85)(H,86,94)(H,87,95)(H,88,92)(H,89,93)/b27-26+/t54?,56?,69-/m0/s1.
What are the key properties of [(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-[[2-[(E)-2-[5-[(4-carbamimidoylphenyl)carbamoyl]-4-[6-(cyclopropylmethylcarbamoyl)-2-octadecoxycarbonyl-3-pyridinyl]-2-methoxyphenyl]ethenyl]cyclopropyl]methylcarbamoyl]-3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate?
[(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-[[2-[(E)-2-[5-[(4-carbamimidoylphenyl)carbamoyl]-4-[6-(cyclopropylmethylcarbamoyl)-2-octadecoxycarbonyl-3-pyridinyl]-2-methoxyphenyl]ethenyl]cyclopropyl]methylcarbamoyl]-3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate has a molecular weight of 1406.74 g/mol, XLogP of 13.82, 42 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-[[2-[(E)-2-[5-[(4-carbamimidoylphenyl)carbamoyl]-4-[6-(cyclopropylmethylcarbamoyl)-2-octadecoxycarbonyl-3-pyridinyl]-2-methoxyphenyl]ethenyl]cyclopropyl]methylcarbamoyl]-3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 134479649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).