2-(2-methoxyethoxy)ethyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxopent-4-en-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate

C37H56N4O8 — CID 70427748

IUPAC2-(2-methoxyethoxy)ethyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxopent-4-en-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
SMILESC=CC[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCCOCCOC)C(=O)NC(CC(C)C)C(O)CC(=O)NCC(C)CC
InChIInChI=1S/C37H56N4O8/c1-7-12-30(35(44)40-31(21-25(3)4)33(42)23-34(43)38-24-26(5)8-2)39-36(45)32(41-37(46)49-20-19-48-18-17-47-6)22-28-15-11-14-27-13-9-10-16-29(27)28/h7,9-11,13-16,25-26,30-33,42H,1,8,12,17-24H2,2-6H3,(H,38,43)(H,39,45)(H,40,44)(H,41,46)/t26?,30-,31?,32-,33?/m0/s1
InChIKeyPCZOHTNVGJFXAB-ABVGVALWSA-N
MW684.88 g/mol
LogP3.65
Rot. Bonds23

About 2-(2-methoxyethoxy)ethyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxopent-4-en-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate

2-(2-methoxyethoxy)ethyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxopent-4-en-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate (PubChem CID 70427748) has the molecular formula C37H56N4O8 and a molecular weight of 684.88 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxopent-4-en-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name2-(2-methoxyethoxy)ethyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxopent-4-en-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
PubChem CID70427748
Molecular FormulaC37H56N4O8
Molecular Weight684.88 g/mol
Exact Mass684.41
IUPAC Name2-(2-methoxyethoxy)ethyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxopent-4-en-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
SMILESC=CC[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCCOCCOC)C(=O)NC(CC(C)C)C(O)CC(=O)NCC(C)CC
InChIInChI=1S/C37H56N4O8/c1-7-12-30(35(44)40-31(21-25(3)4)33(42)23-34(43)38-24-26(5)8-2)39-36(45)32(41-37(46)49-20-19-48-18-17-47-6)22-28-15-11-14-27-13-9-10-16-29(27)28/h7,9-11,13-16,25-26,30-33,42H,1,8,12,17-24H2,2-6H3,(H,38,43)(H,39,45)(H,40,44)(H,41,46)/t26?,30-,31?,32-,33?/m0/s1
InChIKeyPCZOHTNVGJFXAB-ABVGVALWSA-N
XLogP3.65
TPSA164.32 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.88
LogP ≤ 53.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(2-methoxyethoxy)ethyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxopent-4-en-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)ethyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxopent-4-en-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?
The IUPAC name of 2-(2-methoxyethoxy)ethyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxopent-4-en-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate (CID 70427748) is 2-(2-methoxyethoxy)ethyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxopent-4-en-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for 2-(2-methoxyethoxy)ethyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxopent-4-en-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for 2-(2-methoxyethoxy)ethyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxopent-4-en-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate is C=CC[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCCOCCOC)C(=O)NC(CC(C)C)C(O)CC(=O)NCC(C)CC.
What is the InChIKey of 2-(2-methoxyethoxy)ethyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxopent-4-en-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?
The InChIKey is PCZOHTNVGJFXAB-ABVGVALWSA-N. The full InChI is InChI=1S/C37H56N4O8/c1-7-12-30(35(44)40-31(21-25(3)4)33(42)23-34(43)38-24-26(5)8-2)39-36(45)32(41-37(46)49-20-19-48-18-17-47-6)22-28-15-11-14-27-13-9-10-16-29(27)28/h7,9-11,13-16,25-26,30-33,42H,1,8,12,17-24H2,2-6H3,(H,38,43)(H,39,45)(H,40,44)(H,41,46)/t26?,30-,31?,32-,33?/m0/s1.
What are the key properties of 2-(2-methoxyethoxy)ethyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxopent-4-en-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?
2-(2-methoxyethoxy)ethyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxopent-4-en-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate has a molecular weight of 684.88 g/mol, XLogP of 3.65, 23 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)ethyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxopent-4-en-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70427748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).