methyl 6-[[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]carbamoylamino]-6-oxohexanoate

C19H27N3O7 — CID 130333043

IUPACmethyl 6-[[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]carbamoylamino]-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)NC(=O)N[C@@H](C)C(=O)Nc1cc(CO)cc(CO)c1
InChIInChI=1S/C19H27N3O7/c1-12(18(27)21-15-8-13(10-23)7-14(9-15)11-24)20-19(28)22-16(25)5-3-4-6-17(26)29-2/h7-9,12,23-24H,3-6,10-11H2,1-2H3,(H,21,27)(H2,20,22,25,28)/t12-/m0/s1
InChIKeyOJOCOTJZFQUKNO-LBPRGKRZSA-N
MW409.44 g/mol
LogP0.56
Rot. Bonds10

About methyl 6-[[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]carbamoylamino]-6-oxohexanoate

methyl 6-[[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]carbamoylamino]-6-oxohexanoate (PubChem CID 130333043) has the molecular formula C19H27N3O7 and a molecular weight of 409.44 g/mol. Its IUPAC name is methyl 6-[[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]carbamoylamino]-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-[[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]carbamoylamino]-6-oxohexanoate
PubChem CID130333043
Molecular FormulaC19H27N3O7
Molecular Weight409.44 g/mol
Exact Mass409.18
IUPAC Namemethyl 6-[[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]carbamoylamino]-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)NC(=O)N[C@@H](C)C(=O)Nc1cc(CO)cc(CO)c1
InChIInChI=1S/C19H27N3O7/c1-12(18(27)21-15-8-13(10-23)7-14(9-15)11-24)20-19(28)22-16(25)5-3-4-6-17(26)29-2/h7-9,12,23-24H,3-6,10-11H2,1-2H3,(H,21,27)(H2,20,22,25,28)/t12-/m0/s1
InChIKeyOJOCOTJZFQUKNO-LBPRGKRZSA-N
XLogP0.56
TPSA154.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 50.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 6-[[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]carbamoylamino]-6-oxohexanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-[[(2S)-1-[[(2R)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate
CID 118928103
methyl 6-[[(2S,5R)-6-[3-(chloromethyl)-5-(hydroxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate
CID 158182511
methyl 6-[[2-[[2-[[2-[3,5-bis(hydroxymethyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate
CID 118928031
N-[3-(hydroxymethyl)-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide
CID 126497094
methyl 6-[[1-[[1-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate
CID 146613550
methyl 6-[[(2S)-1-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate
CID 126497058
N-[2-[[1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide
CID 155704657
methyl 6-[[(2S)-1-[[(2R)-1-[3-hydroxy-5-(hydroxymethyl)anilino]but-3-en-2-yl]amino]-1-oxobut-3-en-2-yl]amino]-6-oxohexanoate
CID 146653390
2-[[2-[(6-methoxy-6-oxohexanoyl)amino]acetyl]amino]propanoic acid
CID 146653603
N-[3-(hydroxymethyl)phenyl]-2-[[2-(methylamino)acetyl]amino]propanamide
CID 155724825
methyl 10-[4-[(10-methoxy-10-oxodecanoyl)amino]anilino]-10-oxodecanoate
CID 3310554
methyl 8-oxo-8-(3-oxobutan-2-ylamino)octanoate
CID 167554716

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]carbamoylamino]-6-oxohexanoate?
The IUPAC name of methyl 6-[[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]carbamoylamino]-6-oxohexanoate (CID 130333043) is methyl 6-[[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]carbamoylamino]-6-oxohexanoate.
What is the SMILES notation for methyl 6-[[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]carbamoylamino]-6-oxohexanoate?
The canonical SMILES for methyl 6-[[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]carbamoylamino]-6-oxohexanoate is COC(=O)CCCCC(=O)NC(=O)N[C@@H](C)C(=O)Nc1cc(CO)cc(CO)c1.
What is the InChIKey of methyl 6-[[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]carbamoylamino]-6-oxohexanoate?
The InChIKey is OJOCOTJZFQUKNO-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H27N3O7/c1-12(18(27)21-15-8-13(10-23)7-14(9-15)11-24)20-19(28)22-16(25)5-3-4-6-17(26)29-2/h7-9,12,23-24H,3-6,10-11H2,1-2H3,(H,21,27)(H2,20,22,25,28)/t12-/m0/s1.
What are the key properties of methyl 6-[[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]carbamoylamino]-6-oxohexanoate?
methyl 6-[[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]carbamoylamino]-6-oxohexanoate has a molecular weight of 409.44 g/mol, XLogP of 0.56, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]carbamoylamino]-6-oxohexanoate is sourced from PubChem (CID 130333043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).