[4-[[(2S)-2-[[2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate

C24H39N5O5 — CID 126571314

IUPAC[4-[[(2S)-2-[[2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C24H39N5O5/c1-15(2)20(29-24(4,5)6)22(32)28-19(8-7-13-26-23(25)33)21(31)27-18-11-9-17(10-12-18)14-34-16(3)30/h9-12,15,19-20,29H,7-8,13-14H2,1-6H3,(H,27,31)(H,28,32)(H3,25,26,33)/t19-,20?/m0/s1
InChIKeyKJADTAJSUYKKGF-XJDOXCRVSA-N
MW477.61 g/mol
LogP2.03
Rot. Bonds12

About [4-[[(2S)-2-[[2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate

[4-[[(2S)-2-[[2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate (PubChem CID 126571314) has the molecular formula C24H39N5O5 and a molecular weight of 477.61 g/mol. Its IUPAC name is [4-[[(2S)-2-[[2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[[(2S)-2-[[2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
PubChem CID126571314
Molecular FormulaC24H39N5O5
Molecular Weight477.61 g/mol
Exact Mass477.30
IUPAC Name[4-[[(2S)-2-[[2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C24H39N5O5/c1-15(2)20(29-24(4,5)6)22(32)28-19(8-7-13-26-23(25)33)21(31)27-18-11-9-17(10-12-18)14-34-16(3)30/h9-12,15,19-20,29H,7-8,13-14H2,1-6H3,(H,27,31)(H,28,32)(H3,25,26,33)/t19-,20?/m0/s1
InChIKeyKJADTAJSUYKKGF-XJDOXCRVSA-N
XLogP2.03
TPSA151.65 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 129102134
[4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 118494543
[4-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 126540205
[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-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 138482614
[4-[[(2R)-2-[[(2R)-2-[2-(2-aminoethoxy)ethoxycarbonylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 155582236
CID 174022503
CID 174022503
[4-[[2-[(2-acetamido-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-ethylcarbamate
CID 126713811
[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)-2-(ethylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl methylsulfanylformate
CID 170203087
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(methylamino)ethyl]carbamate
CID 126701216
[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[[4-[2-methyl-2-(3-methylbutoxy)propyl]bicyclo[2.2.0]hexane-1-carbonyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
CID 123332107

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate?
The IUPAC name of [4-[[(2S)-2-[[2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate (CID 126571314) is [4-[[(2S)-2-[[2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate.
What is the SMILES notation for [4-[[(2S)-2-[[2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate?
The canonical SMILES for [4-[[(2S)-2-[[2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate is CC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(C)(C)C)C(C)C)cc1.
What is the InChIKey of [4-[[(2S)-2-[[2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate?
The InChIKey is KJADTAJSUYKKGF-XJDOXCRVSA-N. The full InChI is InChI=1S/C24H39N5O5/c1-15(2)20(29-24(4,5)6)22(32)28-19(8-7-13-26-23(25)33)21(31)27-18-11-9-17(10-12-18)14-34-16(3)30/h9-12,15,19-20,29H,7-8,13-14H2,1-6H3,(H,27,31)(H,28,32)(H3,25,26,33)/t19-,20?/m0/s1.
What are the key properties of [4-[[(2S)-2-[[2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate?
[4-[[(2S)-2-[[2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate has a molecular weight of 477.61 g/mol, XLogP of 2.03, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-[[2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate is sourced from PubChem (CID 126571314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).