methyl (2S)-6-amino-2-[[4-(heptanoylamino)-2-phenylmethoxybenzoyl]amino]hexanoate

C28H39N3O5 — CID 166631521

IUPACmethyl (2S)-6-amino-2-[[4-(heptanoylamino)-2-phenylmethoxybenzoyl]amino]hexanoate
SMILESCCCCCCC(=O)Nc1ccc(C(=O)N[C@@H](CCCCN)C(=O)OC)c(OCc2ccccc2)c1
InChIInChI=1S/C28H39N3O5/c1-3-4-5-9-15-26(32)30-22-16-17-23(25(19-22)36-20-21-12-7-6-8-13-21)27(33)31-24(28(34)35-2)14-10-11-18-29/h6-8,12-13,16-17,19,24H,3-5,9-11,14-15,18,20,29H2,1-2H3,(H,30,32)(H,31,33)/t24-/m0/s1
InChIKeyCQKVKWAWEIHUPB-DEOSSOPVSA-N
MW497.64 g/mol
LogP4.57
Rot. Bonds16

About methyl (2S)-6-amino-2-[[4-(heptanoylamino)-2-phenylmethoxybenzoyl]amino]hexanoate

methyl (2S)-6-amino-2-[[4-(heptanoylamino)-2-phenylmethoxybenzoyl]amino]hexanoate (PubChem CID 166631521) has the molecular formula C28H39N3O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-[[4-(heptanoylamino)-2-phenylmethoxybenzoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-amino-2-[[4-(heptanoylamino)-2-phenylmethoxybenzoyl]amino]hexanoate
PubChem CID166631521
Molecular FormulaC28H39N3O5
Molecular Weight497.64 g/mol
Exact Mass497.29
IUPAC Namemethyl (2S)-6-amino-2-[[4-(heptanoylamino)-2-phenylmethoxybenzoyl]amino]hexanoate
SMILESCCCCCCC(=O)Nc1ccc(C(=O)N[C@@H](CCCCN)C(=O)OC)c(OCc2ccccc2)c1
InChIInChI=1S/C28H39N3O5/c1-3-4-5-9-15-26(32)30-22-16-17-23(25(19-22)36-20-21-12-7-6-8-13-21)27(33)31-24(28(34)35-2)14-10-11-18-29/h6-8,12-13,16-17,19,24H,3-5,9-11,14-15,18,20,29H2,1-2H3,(H,30,32)(H,31,33)/t24-/m0/s1
InChIKeyCQKVKWAWEIHUPB-DEOSSOPVSA-N
XLogP4.57
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-amino-2-[[4-(heptanoylamino)-2-phenylmethoxybenzoyl]amino]hexanoate?
The IUPAC name of methyl (2S)-6-amino-2-[[4-(heptanoylamino)-2-phenylmethoxybenzoyl]amino]hexanoate (CID 166631521) is methyl (2S)-6-amino-2-[[4-(heptanoylamino)-2-phenylmethoxybenzoyl]amino]hexanoate.
What is the SMILES notation for methyl (2S)-6-amino-2-[[4-(heptanoylamino)-2-phenylmethoxybenzoyl]amino]hexanoate?
The canonical SMILES for methyl (2S)-6-amino-2-[[4-(heptanoylamino)-2-phenylmethoxybenzoyl]amino]hexanoate is CCCCCCC(=O)Nc1ccc(C(=O)N[C@@H](CCCCN)C(=O)OC)c(OCc2ccccc2)c1.
What is the InChIKey of methyl (2S)-6-amino-2-[[4-(heptanoylamino)-2-phenylmethoxybenzoyl]amino]hexanoate?
The InChIKey is CQKVKWAWEIHUPB-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H39N3O5/c1-3-4-5-9-15-26(32)30-22-16-17-23(25(19-22)36-20-21-12-7-6-8-13-21)27(33)31-24(28(34)35-2)14-10-11-18-29/h6-8,12-13,16-17,19,24H,3-5,9-11,14-15,18,20,29H2,1-2H3,(H,30,32)(H,31,33)/t24-/m0/s1.
What are the key properties of methyl (2S)-6-amino-2-[[4-(heptanoylamino)-2-phenylmethoxybenzoyl]amino]hexanoate?
methyl (2S)-6-amino-2-[[4-(heptanoylamino)-2-phenylmethoxybenzoyl]amino]hexanoate has a molecular weight of 497.64 g/mol, XLogP of 4.57, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-amino-2-[[4-(heptanoylamino)-2-phenylmethoxybenzoyl]amino]hexanoate is sourced from PubChem (CID 166631521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).