[4-[[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-ethylcarbamate

C23H37N5O5 — CID 167041985

IUPAC[4-[[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-ethylcarbamate
SMILESCCN(CCN(C)C)C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC=O)C(C)C)cc1
InChIInChI=1S/C23H37N5O5/c1-7-28(13-12-27(5)6)23(32)33-14-18-8-10-19(11-9-18)26-21(30)17(4)25-22(31)20(16(2)3)24-15-29/h8-11,15-17,20H,7,12-14H2,1-6H3,(H,24,29)(H,25,31)(H,26,30)/t17-,20-/m0/s1
InChIKeyQGELOLQNIHWOSJ-PXNSSMCTSA-N
MW463.58 g/mol
LogP1.42
Rot. Bonds13

About [4-[[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-ethylcarbamate

[4-[[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-ethylcarbamate (PubChem CID 167041985) has the molecular formula C23H37N5O5 and a molecular weight of 463.58 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-ethylcarbamate.

Molecular Properties

Compound Name[4-[[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-ethylcarbamate
PubChem CID167041985
Molecular FormulaC23H37N5O5
Molecular Weight463.58 g/mol
Exact Mass463.28
IUPAC Name[4-[[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-ethylcarbamate
SMILESCCN(CCN(C)C)C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC=O)C(C)C)cc1
InChIInChI=1S/C23H37N5O5/c1-7-28(13-12-27(5)6)23(32)33-14-18-8-10-19(11-9-18)26-21(30)17(4)25-22(31)20(16(2)3)24-15-29/h8-11,15-17,20H,7,12-14H2,1-6H3,(H,24,29)(H,25,31)(H,26,30)/t17-,20-/m0/s1
InChIKeyQGELOLQNIHWOSJ-PXNSSMCTSA-N
XLogP1.42
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(propan-2-ylamino)phenyl]methyl N-[2-(dimethylamino)ethyl]-N-ethylcarbamate
CID 171843537
[4-[[(2S)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 126513673
[4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 171770835
[4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyliodanium
CID 148743505
4-[methyl-[[4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]amino]butanoic acid
CID 175214177
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethyl-N-[2-(ethylamino)ethyl]carbamate
CID 167147568
[4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 154959057
[4-[2-[[(2S)-3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]propanoylamino]phenyl]methyl 2-methylpropanoate;molecular hydrogen
CID 157059657
5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(2-oxopropylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid
CID 131981669
[4-[[(2R)-2-[[(2R)-2-(2-acetamidoethylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate
CID 118018718
[4-[[2-[(2-formamido-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl 2,2-dimethylbutanoate;molecular hydrogen
CID 156725516
[4-[[(2R)-2-[[2-[5-[(2-chloroacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 164924620

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-ethylcarbamate?
The IUPAC name of [4-[[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-ethylcarbamate (CID 167041985) is [4-[[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-ethylcarbamate.
What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-ethylcarbamate?
The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-ethylcarbamate is CCN(CCN(C)C)C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC=O)C(C)C)cc1.
What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-ethylcarbamate?
The InChIKey is QGELOLQNIHWOSJ-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H37N5O5/c1-7-28(13-12-27(5)6)23(32)33-14-18-8-10-19(11-9-18)26-21(30)17(4)25-22(31)20(16(2)3)24-15-29/h8-11,15-17,20H,7,12-14H2,1-6H3,(H,24,29)(H,25,31)(H,26,30)/t17-,20-/m0/s1.
What are the key properties of [4-[[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-ethylcarbamate?
[4-[[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-ethylcarbamate has a molecular weight of 463.58 g/mol, XLogP of 1.42, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-ethylcarbamate is sourced from PubChem (CID 167041985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).