methyl (2S)-5-[1-[2-[5-(methylamino)-5-oxopentoxy]naphthalen-1-yl]naphthalen-2-yl]oxy-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoate

C43H55N3O8 — CID 142199955

IUPACmethyl (2S)-5-[1-[2-[5-(methylamino)-5-oxopentoxy]naphthalen-1-yl]naphthalen-2-yl]oxy-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoate
SMILESCNC(=O)CCCCOc1ccc2ccccc2c1-c1c(OCCC[C@H](NC(=O)CCCCCNC(=O)OC(C)(C)C)C(=O)OC)ccc2ccccc12
InChIInChI=1S/C43H55N3O8/c1-43(2,3)54-42(50)45-27-13-6-7-22-38(48)46-34(41(49)51-5)20-15-29-53-36-26-24-31-17-9-11-19-33(31)40(36)39-32-18-10-8-16-30(32)23-25-35(39)52-28-14-12-21-37(47)44-4/h8-11,16-19,23-26,34H,6-7,12-15,20-22,27-29H2,1-5H3,(H,44,47)(H,45,50)(H,46,48)/t34-/m0/s1
InChIKeyJVDRRQZZEKNJHG-UMSFTDKQSA-N
MW741.93 g/mol
LogP7.86
Rot. Bonds20

About methyl (2S)-5-[1-[2-[5-(methylamino)-5-oxopentoxy]naphthalen-1-yl]naphthalen-2-yl]oxy-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoate

methyl (2S)-5-[1-[2-[5-(methylamino)-5-oxopentoxy]naphthalen-1-yl]naphthalen-2-yl]oxy-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoate (PubChem CID 142199955) has the molecular formula C43H55N3O8 and a molecular weight of 741.93 g/mol. Its IUPAC name is methyl (2S)-5-[1-[2-[5-(methylamino)-5-oxopentoxy]naphthalen-1-yl]naphthalen-2-yl]oxy-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-5-[1-[2-[5-(methylamino)-5-oxopentoxy]naphthalen-1-yl]naphthalen-2-yl]oxy-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoate
PubChem CID142199955
Molecular FormulaC43H55N3O8
Molecular Weight741.93 g/mol
Exact Mass741.40
IUPAC Namemethyl (2S)-5-[1-[2-[5-(methylamino)-5-oxopentoxy]naphthalen-1-yl]naphthalen-2-yl]oxy-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoate
SMILESCNC(=O)CCCCOc1ccc2ccccc2c1-c1c(OCCC[C@H](NC(=O)CCCCCNC(=O)OC(C)(C)C)C(=O)OC)ccc2ccccc12
InChIInChI=1S/C43H55N3O8/c1-43(2,3)54-42(50)45-27-13-6-7-22-38(48)46-34(41(49)51-5)20-15-29-53-36-26-24-31-17-9-11-19-33(31)40(36)39-32-18-10-8-16-30(32)23-25-35(39)52-28-14-12-21-37(47)44-4/h8-11,16-19,23-26,34H,6-7,12-15,20-22,27-29H2,1-5H3,(H,44,47)(H,45,50)(H,46,48)/t34-/m0/s1
InChIKeyJVDRRQZZEKNJHG-UMSFTDKQSA-N
XLogP7.86
TPSA141.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.93
LogP ≤ 57.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S)-5-[1-[2-[5-(methylamino)-5-oxopentoxy]naphthalen-1-yl]naphthalen-2-yl]oxy-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-[1-[2-[5-(methylamino)-5-oxopentoxy]naphthalen-1-yl]naphthalen-2-yl]oxy-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoate?
The IUPAC name of methyl (2S)-5-[1-[2-[5-(methylamino)-5-oxopentoxy]naphthalen-1-yl]naphthalen-2-yl]oxy-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoate (CID 142199955) is methyl (2S)-5-[1-[2-[5-(methylamino)-5-oxopentoxy]naphthalen-1-yl]naphthalen-2-yl]oxy-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoate.
What is the SMILES notation for methyl (2S)-5-[1-[2-[5-(methylamino)-5-oxopentoxy]naphthalen-1-yl]naphthalen-2-yl]oxy-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoate?
The canonical SMILES for methyl (2S)-5-[1-[2-[5-(methylamino)-5-oxopentoxy]naphthalen-1-yl]naphthalen-2-yl]oxy-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoate is CNC(=O)CCCCOc1ccc2ccccc2c1-c1c(OCCC[C@H](NC(=O)CCCCCNC(=O)OC(C)(C)C)C(=O)OC)ccc2ccccc12.
What is the InChIKey of methyl (2S)-5-[1-[2-[5-(methylamino)-5-oxopentoxy]naphthalen-1-yl]naphthalen-2-yl]oxy-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoate?
The InChIKey is JVDRRQZZEKNJHG-UMSFTDKQSA-N. The full InChI is InChI=1S/C43H55N3O8/c1-43(2,3)54-42(50)45-27-13-6-7-22-38(48)46-34(41(49)51-5)20-15-29-53-36-26-24-31-17-9-11-19-33(31)40(36)39-32-18-10-8-16-30(32)23-25-35(39)52-28-14-12-21-37(47)44-4/h8-11,16-19,23-26,34H,6-7,12-15,20-22,27-29H2,1-5H3,(H,44,47)(H,45,50)(H,46,48)/t34-/m0/s1.
What are the key properties of methyl (2S)-5-[1-[2-[5-(methylamino)-5-oxopentoxy]naphthalen-1-yl]naphthalen-2-yl]oxy-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoate?
methyl (2S)-5-[1-[2-[5-(methylamino)-5-oxopentoxy]naphthalen-1-yl]naphthalen-2-yl]oxy-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoate has a molecular weight of 741.93 g/mol, XLogP of 7.86, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-[1-[2-[5-(methylamino)-5-oxopentoxy]naphthalen-1-yl]naphthalen-2-yl]oxy-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoate is sourced from PubChem (CID 142199955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).