naphthalen-1-yl (2S)-2-amino-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate

C32H32N4O6 — CID 86738840

IUPACnaphthalen-1-yl (2S)-2-amino-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate
SMILESNC(=NC(=O)OCc1ccccc1)N(CCC[C@H](N)C(=O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C32H32N4O6/c33-27(29(37)42-28-19-9-16-25-15-7-8-17-26(25)28)18-10-20-36(32(39)41-22-24-13-5-2-6-14-24)30(34)35-31(38)40-21-23-11-3-1-4-12-23/h1-9,11-17,19,27H,10,18,20-22,33H2,(H2,34,35,38)/t27-/m0/s1
InChIKeySKRPPNCBIIKKRS-MHZLTWQESA-N
MW568.63 g/mol
LogP5.14
Rot. Bonds10

About naphthalen-1-yl (2S)-2-amino-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate

naphthalen-1-yl (2S)-2-amino-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate (PubChem CID 86738840) has the molecular formula C32H32N4O6 and a molecular weight of 568.63 g/mol. Its IUPAC name is naphthalen-1-yl (2S)-2-amino-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate.

Molecular Properties

Compound Namenaphthalen-1-yl (2S)-2-amino-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate
PubChem CID86738840
Molecular FormulaC32H32N4O6
Molecular Weight568.63 g/mol
Exact Mass568.23
IUPAC Namenaphthalen-1-yl (2S)-2-amino-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate
SMILESNC(=NC(=O)OCc1ccccc1)N(CCC[C@H](N)C(=O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C32H32N4O6/c33-27(29(37)42-28-19-9-16-25-15-7-8-17-26(25)28)18-10-20-36(32(39)41-22-24-13-5-2-6-14-24)30(34)35-31(38)40-21-23-11-3-1-4-12-23/h1-9,11-17,19,27H,10,18,20-22,33H2,(H2,34,35,38)/t27-/m0/s1
InChIKeySKRPPNCBIIKKRS-MHZLTWQESA-N
XLogP5.14
TPSA146.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.63
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl (2S)-2-amino-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate?
The IUPAC name of naphthalen-1-yl (2S)-2-amino-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate (CID 86738840) is naphthalen-1-yl (2S)-2-amino-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate.
What is the SMILES notation for naphthalen-1-yl (2S)-2-amino-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate?
The canonical SMILES for naphthalen-1-yl (2S)-2-amino-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate is NC(=NC(=O)OCc1ccccc1)N(CCC[C@H](N)C(=O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1.
What is the InChIKey of naphthalen-1-yl (2S)-2-amino-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate?
The InChIKey is SKRPPNCBIIKKRS-MHZLTWQESA-N. The full InChI is InChI=1S/C32H32N4O6/c33-27(29(37)42-28-19-9-16-25-15-7-8-17-26(25)28)18-10-20-36(32(39)41-22-24-13-5-2-6-14-24)30(34)35-31(38)40-21-23-11-3-1-4-12-23/h1-9,11-17,19,27H,10,18,20-22,33H2,(H2,34,35,38)/t27-/m0/s1.
What are the key properties of naphthalen-1-yl (2S)-2-amino-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate?
naphthalen-1-yl (2S)-2-amino-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate has a molecular weight of 568.63 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl (2S)-2-amino-5-[phenylmethoxycarbonyl-(N'-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoate is sourced from PubChem (CID 86738840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).