benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(3S)-5-methyl-1-(phenylmethoxycarbonylamino)hexan-3-yl]carbamoyl]benzoate

C44H46N6O7 — CID 18685314

IUPACbenzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(3S)-5-methyl-1-(phenylmethoxycarbonylamino)hexan-3-yl]carbamoyl]benzoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(OC)ccc2-c2ccc(C(=O)N[C@H](CCNC(=O)OCc3ccccc3)CC(C)C)cc2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C44H46N6O7/c1-28(2)24-34(22-23-47-44(54)57-27-30-12-8-5-9-13-30)49-41(51)32-16-19-35(37(25-32)43(53)56-26-29-10-6-4-7-11-29)36-20-21-38(55-3)50-39(36)42(52)48-33-17-14-31(15-18-33)40(45)46/h4-21,25,28,34H,22-24,26-27H2,1-3H3,(H3,45,46)(H,47,54)(H,48,52)(H,49,51)/t34-/m1/s1
InChIKeyPYMMGFDBJQSVGS-UUWRZZSWSA-N
MW770.89 g/mol
LogP7.11
Rot. Bonds17

About benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(3S)-5-methyl-1-(phenylmethoxycarbonylamino)hexan-3-yl]carbamoyl]benzoate

benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(3S)-5-methyl-1-(phenylmethoxycarbonylamino)hexan-3-yl]carbamoyl]benzoate (PubChem CID 18685314) has the molecular formula C44H46N6O7 and a molecular weight of 770.89 g/mol. Its IUPAC name is benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(3S)-5-methyl-1-(phenylmethoxycarbonylamino)hexan-3-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namebenzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(3S)-5-methyl-1-(phenylmethoxycarbonylamino)hexan-3-yl]carbamoyl]benzoate
PubChem CID18685314
Molecular FormulaC44H46N6O7
Molecular Weight770.89 g/mol
Exact Mass770.34
IUPAC Namebenzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(3S)-5-methyl-1-(phenylmethoxycarbonylamino)hexan-3-yl]carbamoyl]benzoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(OC)ccc2-c2ccc(C(=O)N[C@H](CCNC(=O)OCc3ccccc3)CC(C)C)cc2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C44H46N6O7/c1-28(2)24-34(22-23-47-44(54)57-27-30-12-8-5-9-13-30)49-41(51)32-16-19-35(37(25-32)43(53)56-26-29-10-6-4-7-11-29)36-20-21-38(55-3)50-39(36)42(52)48-33-17-14-31(15-18-33)40(45)46/h4-21,25,28,34H,22-24,26-27H2,1-3H3,(H3,45,46)(H,47,54)(H,48,52)(H,49,51)/t34-/m1/s1
InChIKeyPYMMGFDBJQSVGS-UUWRZZSWSA-N
XLogP7.11
TPSA194.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.89
LogP ≤ 57.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(3S)-5-methyl-1-(phenylmethoxycarbonylamino)hexan-3-yl]carbamoyl]benzoate?
The IUPAC name of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(3S)-5-methyl-1-(phenylmethoxycarbonylamino)hexan-3-yl]carbamoyl]benzoate (CID 18685314) is benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(3S)-5-methyl-1-(phenylmethoxycarbonylamino)hexan-3-yl]carbamoyl]benzoate.
What is the SMILES notation for benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(3S)-5-methyl-1-(phenylmethoxycarbonylamino)hexan-3-yl]carbamoyl]benzoate?
The canonical SMILES for benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(3S)-5-methyl-1-(phenylmethoxycarbonylamino)hexan-3-yl]carbamoyl]benzoate is [H]/N=C(\N)c1ccc(NC(=O)c2nc(OC)ccc2-c2ccc(C(=O)N[C@H](CCNC(=O)OCc3ccccc3)CC(C)C)cc2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(3S)-5-methyl-1-(phenylmethoxycarbonylamino)hexan-3-yl]carbamoyl]benzoate?
The InChIKey is PYMMGFDBJQSVGS-UUWRZZSWSA-N. The full InChI is InChI=1S/C44H46N6O7/c1-28(2)24-34(22-23-47-44(54)57-27-30-12-8-5-9-13-30)49-41(51)32-16-19-35(37(25-32)43(53)56-26-29-10-6-4-7-11-29)36-20-21-38(55-3)50-39(36)42(52)48-33-17-14-31(15-18-33)40(45)46/h4-21,25,28,34H,22-24,26-27H2,1-3H3,(H3,45,46)(H,47,54)(H,48,52)(H,49,51)/t34-/m1/s1.
What are the key properties of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(3S)-5-methyl-1-(phenylmethoxycarbonylamino)hexan-3-yl]carbamoyl]benzoate?
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(3S)-5-methyl-1-(phenylmethoxycarbonylamino)hexan-3-yl]carbamoyl]benzoate has a molecular weight of 770.89 g/mol, XLogP of 7.11, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(3S)-5-methyl-1-(phenylmethoxycarbonylamino)hexan-3-yl]carbamoyl]benzoate is sourced from PubChem (CID 18685314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).