tert-butyl (2S)-2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]pentanoate

C22H34BrN3O4 — CID 71525826

IUPACtert-butyl (2S)-2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]pentanoate
SMILESCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(Br)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H34BrN3O4/c1-7-8-17(20(28)30-22(4,5)6)25-19(27)18(13-14(2)3)26-21(29)24-16-11-9-15(23)10-12-16/h9-12,14,17-18H,7-8,13H2,1-6H3,(H,25,27)(H2,24,26,29)/t17-,18-/m0/s1
InChIKeyPQECWSRQAOCYDI-ROUUACIJSA-N
MW484.44 g/mol
LogP4.61
Rot. Bonds9

About tert-butyl (2S)-2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]pentanoate

tert-butyl (2S)-2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]pentanoate (PubChem CID 71525826) has the molecular formula C22H34BrN3O4 and a molecular weight of 484.44 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]pentanoate
PubChem CID71525826
Molecular FormulaC22H34BrN3O4
Molecular Weight484.44 g/mol
Exact Mass483.17
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]pentanoate
SMILESCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(Br)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H34BrN3O4/c1-7-8-17(20(28)30-22(4,5)6)25-19(27)18(13-14(2)3)26-21(29)24-16-11-9-15(23)10-12-16/h9-12,14,17-18H,7-8,13H2,1-6H3,(H,25,27)(H2,24,26,29)/t17-,18-/m0/s1
InChIKeyPQECWSRQAOCYDI-ROUUACIJSA-N
XLogP4.61
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.44
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]pentanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]pentanoate (CID 71525826) is tert-butyl (2S)-2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]pentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]pentanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]pentanoate is CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(Br)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]pentanoate?
The InChIKey is PQECWSRQAOCYDI-ROUUACIJSA-N. The full InChI is InChI=1S/C22H34BrN3O4/c1-7-8-17(20(28)30-22(4,5)6)25-19(27)18(13-14(2)3)26-21(29)24-16-11-9-15(23)10-12-16/h9-12,14,17-18H,7-8,13H2,1-6H3,(H,25,27)(H2,24,26,29)/t17-,18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]pentanoate?
tert-butyl (2S)-2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]pentanoate has a molecular weight of 484.44 g/mol, XLogP of 4.61, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]pentanoate is sourced from PubChem (CID 71525826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).