[4-[[(2S)-6-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl formate

C21H33N5O5 — CID 130458016

IUPAC[4-[[(2S)-6-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl formate
SMILESCNC(C(=O)N[C@@H](CCCCNC(N)=O)C(=O)Nc1ccc(COC=O)cc1)C(C)C
InChIInChI=1S/C21H33N5O5/c1-14(2)18(23-3)20(29)26-17(6-4-5-11-24-21(22)30)19(28)25-16-9-7-15(8-10-16)12-31-13-27/h7-10,13-14,17-18,23H,4-6,11-12H2,1-3H3,(H,25,28)(H,26,29)(H3,22,24,30)/t17-,18?/m0/s1
InChIKeyNEYYDKUETZLYPK-ZENAZSQFSA-N
MW435.53 g/mol
LogP0.87
Rot. Bonds14

About [4-[[(2S)-6-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl formate

[4-[[(2S)-6-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl formate (PubChem CID 130458016) has the molecular formula C21H33N5O5 and a molecular weight of 435.53 g/mol. Its IUPAC name is [4-[[(2S)-6-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl formate.

Molecular Properties

Compound Name[4-[[(2S)-6-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl formate
PubChem CID130458016
Molecular FormulaC21H33N5O5
Molecular Weight435.53 g/mol
Exact Mass435.25
IUPAC Name[4-[[(2S)-6-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl formate
SMILESCNC(C(=O)N[C@@H](CCCCNC(N)=O)C(=O)Nc1ccc(COC=O)cc1)C(C)C
InChIInChI=1S/C21H33N5O5/c1-14(2)18(23-3)20(29)26-17(6-4-5-11-24-21(22)30)19(28)25-16-9-7-15(8-10-16)12-31-13-27/h7-10,13-14,17-18,23H,4-6,11-12H2,1-3H3,(H,25,28)(H,26,29)(H3,22,24,30)/t17-,18?/m0/s1
InChIKeyNEYYDKUETZLYPK-ZENAZSQFSA-N
XLogP0.87
TPSA151.65 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 50.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[[(2S)-6-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl formate with MolForge

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Related Compounds

CID 174022503
CID 174022503
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 166979839
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(methylamino)ethyl]carbamate
CID 126701216
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl aziridine-1-carboxylate
CID 155453182
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl formate
CID 90230819
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrosophenyl) carbonate
CID 87431525
[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxymethanethioic S-acid
CID 178034027
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 138482614
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(formyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]benzoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl formate
CID 163583542
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[5-[(2-iodoacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,3-dimethylbutanoate
CID 139538229
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl methylsulfanylformate
CID 170203087
[4-[[(2S)-2-[[2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 126571314

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-6-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl formate?
The IUPAC name of [4-[[(2S)-6-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl formate (CID 130458016) is [4-[[(2S)-6-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl formate.
What is the SMILES notation for [4-[[(2S)-6-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl formate?
The canonical SMILES for [4-[[(2S)-6-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl formate is CNC(C(=O)N[C@@H](CCCCNC(N)=O)C(=O)Nc1ccc(COC=O)cc1)C(C)C.
What is the InChIKey of [4-[[(2S)-6-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl formate?
The InChIKey is NEYYDKUETZLYPK-ZENAZSQFSA-N. The full InChI is InChI=1S/C21H33N5O5/c1-14(2)18(23-3)20(29)26-17(6-4-5-11-24-21(22)30)19(28)25-16-9-7-15(8-10-16)12-31-13-27/h7-10,13-14,17-18,23H,4-6,11-12H2,1-3H3,(H,25,28)(H,26,29)(H3,22,24,30)/t17-,18?/m0/s1.
What are the key properties of [4-[[(2S)-6-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl formate?
[4-[[(2S)-6-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl formate has a molecular weight of 435.53 g/mol, XLogP of 0.87, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-6-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl formate is sourced from PubChem (CID 130458016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).