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

C21H31N3O7 — CID 118928103

IUPACmethyl 6-[[(2S)-1-[[(2R)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)Nc1cc(CO)cc(CO)c1
InChIInChI=1S/C21H31N3O7/c1-13(22-18(27)6-4-5-7-19(28)31-3)20(29)23-14(2)21(30)24-17-9-15(11-25)8-16(10-17)12-26/h8-10,13-14,25-26H,4-7,11-12H2,1-3H3,(H,22,27)(H,23,29)(H,24,30)/t13-,14+/m0/s1
InChIKeySBJJKEMOEDKEMT-UONOGXRCSA-N
MW437.49 g/mol
LogP0.35
Rot. Bonds12

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

methyl 6-[[(2S)-1-[[(2R)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate (PubChem CID 118928103) has the molecular formula C21H31N3O7 and a molecular weight of 437.49 g/mol. Its IUPAC name is methyl 6-[[(2S)-1-[[(2R)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-[[(2S)-1-[[(2R)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate
PubChem CID118928103
Molecular FormulaC21H31N3O7
Molecular Weight437.49 g/mol
Exact Mass437.22
IUPAC Namemethyl 6-[[(2S)-1-[[(2R)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)Nc1cc(CO)cc(CO)c1
InChIInChI=1S/C21H31N3O7/c1-13(22-18(27)6-4-5-7-19(28)31-3)20(29)23-14(2)21(30)24-17-9-15(11-25)8-16(10-17)12-26/h8-10,13-14,25-26H,4-7,11-12H2,1-3H3,(H,22,27)(H,23,29)(H,24,30)/t13-,14+/m0/s1
InChIKeySBJJKEMOEDKEMT-UONOGXRCSA-N
XLogP0.35
TPSA154.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 50.35
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-[[(2R)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-[[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]carbamoylamino]-6-oxohexanoate
CID 130333043
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
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-[3-(hydroxymethyl)-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide
CID 126497094
methyl 8-oxo-8-(3-oxobutan-2-ylamino)octanoate
CID 167554716
N-[2-[[1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide
CID 155704657
7-amino-N-(1-anilino-1-oxopropan-2-yl)heptanamide
CID 119785013
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
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CID 155724825

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2S)-1-[[(2R)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate?
The IUPAC name of 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) is methyl 6-[[(2S)-1-[[(2R)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate.
What is the SMILES notation for methyl 6-[[(2S)-1-[[(2R)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate?
The canonical SMILES for methyl 6-[[(2S)-1-[[(2R)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate is COC(=O)CCCCC(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)Nc1cc(CO)cc(CO)c1.
What is the InChIKey of methyl 6-[[(2S)-1-[[(2R)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate?
The InChIKey is SBJJKEMOEDKEMT-UONOGXRCSA-N. The full InChI is InChI=1S/C21H31N3O7/c1-13(22-18(27)6-4-5-7-19(28)31-3)20(29)23-14(2)21(30)24-17-9-15(11-25)8-16(10-17)12-26/h8-10,13-14,25-26H,4-7,11-12H2,1-3H3,(H,22,27)(H,23,29)(H,24,30)/t13-,14+/m0/s1.
What are the key properties of methyl 6-[[(2S)-1-[[(2R)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate?
methyl 6-[[(2S)-1-[[(2R)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate has a molecular weight of 437.49 g/mol, XLogP of 0.35, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2S)-1-[[(2R)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate is sourced from PubChem (CID 118928103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).